REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w8k_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.309 175.328 -0.032 0.000 0.993 0 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 0 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 1 M N 3.414 123.050 119.600 0.060 0.000 2.248 1 M HA 0.112 4.598 4.480 0.011 0.000 0.343 1 M C -0.556 175.767 176.300 0.039 0.000 1.243 1 M CA 0.943 56.266 55.300 0.037 0.000 1.025 1 M CB 0.032 32.663 32.600 0.051 0.000 1.759 1 M HN 0.493 nan 8.290 nan 0.000 0.452 2 I N 5.069 125.656 120.570 0.028 0.000 2.497 2 I HA 0.283 4.460 4.170 0.011 0.000 0.284 2 I C -1.042 175.142 176.117 0.110 0.000 1.060 2 I CA -0.752 60.580 61.300 0.055 0.000 1.071 2 I CB 1.889 39.852 38.000 -0.061 0.000 1.216 2 I HN 0.317 nan 8.210 nan 0.000 0.442 3 V N 7.184 127.201 119.914 0.173 0.000 2.472 3 V HA 0.423 4.550 4.120 0.011 0.000 0.290 3 V C -0.235 176.008 176.094 0.247 0.000 1.037 3 V CA -0.593 61.830 62.300 0.206 0.000 0.908 3 V CB 2.110 34.070 31.823 0.228 0.000 0.985 3 V HN 0.437 nan 8.190 nan 0.000 0.454 4 L N 4.981 126.346 121.223 0.236 0.000 2.298 4 L HA 0.536 4.883 4.340 0.011 0.000 0.284 4 L C -0.922 176.093 176.870 0.241 0.000 1.013 4 L CA -0.195 54.768 54.840 0.204 0.000 0.824 4 L CB 1.261 43.384 42.059 0.107 0.000 1.221 4 L HN 0.641 nan 8.230 nan 0.000 0.418 5 F N 5.786 125.765 119.950 0.049 0.000 2.411 5 F HA 0.671 5.205 4.527 0.011 0.000 0.352 5 F C -0.864 174.831 175.800 -0.175 0.000 1.123 5 F CA -0.820 57.096 58.000 -0.140 0.000 1.044 5 F CB 1.163 40.093 39.000 -0.117 0.000 1.135 5 F HN 0.057 nan 8.300 nan 0.000 0.461 6 V N 5.955 125.339 119.914 -0.883 0.000 2.409 6 V HA 0.358 4.484 4.120 0.011 0.000 0.291 6 V C -0.754 174.642 176.094 -1.163 0.000 1.020 6 V CA -0.797 61.037 62.300 -0.777 0.000 0.848 6 V CB 1.360 32.961 31.823 -0.370 0.000 0.990 6 V HN 0.735 nan 8.190 nan 0.000 0.430 7 D N 3.597 123.423 120.400 -0.957 0.000 2.362 7 D HA 0.446 5.093 4.640 0.011 0.000 0.247 7 D C -1.256 174.793 176.300 -0.418 0.000 1.050 7 D CA -0.441 53.048 54.000 -0.852 0.000 0.839 7 D CB 1.907 42.361 40.800 -0.577 0.000 1.283 7 D HN 0.211 nan 8.370 nan 0.000 0.477 8 F N 1.776 121.551 119.950 -0.292 0.000 2.410 8 F HA 0.229 4.762 4.527 0.010 0.000 0.348 8 F C 1.073 176.821 175.800 -0.087 0.000 1.106 8 F CA -0.991 56.902 58.000 -0.179 0.000 1.163 8 F CB 0.278 39.172 39.000 -0.177 0.000 1.129 8 F HN 0.059 nan 8.300 nan 0.000 0.516 9 D N 2.873 123.312 120.400 0.064 0.000 2.455 9 D HA -0.071 4.575 4.640 0.011 0.000 0.241 9 D C 0.541 176.724 176.300 -0.194 0.000 1.138 9 D CA 0.187 54.165 54.000 -0.037 0.000 0.877 9 D CB 0.150 40.867 40.800 -0.139 0.000 1.187 9 D HN 0.661 nan 8.370 nan 0.000 0.451 10 Y N 0.617 121.041 120.300 0.205 0.000 2.955 10 Y HA -0.347 4.210 4.550 0.012 0.000 0.222 10 Y C 0.860 176.851 175.900 0.151 0.000 1.048 10 Y CA -0.385 57.794 58.100 0.132 0.000 0.865 10 Y CB -2.316 36.203 38.460 0.099 0.000 1.080 10 Y HN 0.293 nan 8.280 nan 0.000 0.484 11 F N 1.347 121.310 119.950 0.021 0.000 2.067 11 F HA -0.412 4.124 4.527 0.015 0.000 0.295 11 F C 2.200 178.033 175.800 0.055 0.000 1.142 11 F CA 2.369 60.408 58.000 0.063 0.000 1.230 11 F CB -1.071 38.045 39.000 0.193 0.000 0.941 11 F HN 0.350 nan 8.300 nan 0.000 0.518 12 Y N 0.242 120.289 120.300 -0.421 0.000 2.081 12 Y HA -0.231 4.325 4.550 0.008 0.000 0.280 12 Y C 2.693 178.267 175.900 -0.544 0.000 1.163 12 Y CA 1.106 58.683 58.100 -0.872 0.000 1.135 12 Y CB -1.850 36.277 38.460 -0.555 0.000 0.970 12 Y HN 0.226 nan 8.280 nan 0.000 0.498 13 A N -0.252 122.585 122.820 0.027 0.000 1.917 13 A HA -0.322 4.005 4.320 0.011 0.000 0.219 13 A C 2.303 179.977 177.584 0.150 0.000 1.182 13 A CA 2.126 54.232 52.037 0.115 0.000 0.633 13 A CB -0.977 18.148 19.000 0.208 0.000 0.819 13 A HN 0.579 nan 8.150 nan 0.000 0.448 14 Q N -0.531 119.373 119.800 0.173 0.000 2.167 14 Q HA -0.095 4.252 4.340 0.011 0.000 0.202 14 Q C 1.835 177.771 176.000 -0.106 0.000 0.970 14 Q CA 1.550 57.373 55.803 0.033 0.000 0.855 14 Q CB -0.169 28.416 28.738 -0.256 0.000 0.911 14 Q HN 0.402 nan 8.270 nan 0.000 0.438 15 V N 1.362 121.105 119.914 -0.285 0.000 2.594 15 V HA -0.197 3.930 4.120 0.011 0.000 0.253 15 V C 1.982 178.024 176.094 -0.088 0.000 1.069 15 V CA 1.682 63.824 62.300 -0.263 0.000 1.082 15 V CB -0.348 31.201 31.823 -0.456 0.000 0.680 15 V HN 0.371 nan 8.190 nan 0.000 0.469 16 E N -0.371 119.797 120.200 -0.052 0.000 2.285 16 E HA -0.159 4.197 4.350 0.011 0.000 0.194 16 E C 2.090 178.705 176.600 0.024 0.000 0.997 16 E CA 0.659 57.076 56.400 0.028 0.000 0.845 16 E CB 0.174 29.905 29.700 0.052 0.000 0.782 16 E HN 0.681 nan 8.360 nan 0.000 0.491 17 E N 0.276 120.491 120.200 0.025 0.000 2.051 17 E HA -0.065 4.292 4.350 0.011 0.000 0.189 17 E C 2.128 178.738 176.600 0.017 0.000 0.979 17 E CA 0.339 56.762 56.400 0.038 0.000 0.803 17 E CB 0.172 29.923 29.700 0.085 0.000 0.761 17 E HN -0.079 nan 8.360 nan 0.000 0.451 18 V N 0.769 120.680 119.914 -0.005 0.000 2.380 18 V HA -0.234 3.892 4.120 0.011 0.000 0.251 18 V C 1.576 177.665 176.094 -0.009 0.000 1.063 18 V CA 1.374 63.663 62.300 -0.018 0.000 1.055 18 V CB -0.163 31.633 31.823 -0.045 0.000 0.657 18 V HN 0.262 nan 8.190 nan 0.000 0.455 19 L N 0.907 122.128 121.223 -0.003 0.000 2.645 19 L HA 0.244 4.590 4.340 0.011 0.000 0.235 19 L C 0.763 177.639 176.870 0.010 0.000 1.150 19 L CA 0.784 55.626 54.840 0.004 0.000 0.911 19 L CB -0.612 41.454 42.059 0.012 0.000 1.077 19 L HN 0.572 nan 8.230 nan 0.000 0.438 20 N N -1.206 117.500 118.700 0.011 0.000 4.099 20 N HA 0.016 4.763 4.740 0.011 0.000 0.152 20 N C -2.588 172.931 175.510 0.015 0.000 1.436 20 N CA -0.384 52.674 53.050 0.013 0.000 0.953 20 N CB 0.777 39.275 38.487 0.017 0.000 1.748 20 N HN -0.180 nan 8.380 nan 0.000 0.751 21 P HA -0.021 nan 4.420 nan 0.000 0.236 21 P C 1.209 178.518 177.300 0.014 0.000 1.172 21 P CA 0.938 64.047 63.100 0.015 0.000 0.759 21 P CB 0.008 31.715 31.700 0.011 0.000 0.843 22 S N -1.976 113.731 115.700 0.012 0.000 2.561 22 S HA 0.022 4.499 4.470 0.011 0.000 0.225 22 S C 1.535 176.141 174.600 0.010 0.000 0.977 22 S CA 0.545 58.751 58.200 0.010 0.000 0.926 22 S CB -0.981 62.225 63.200 0.009 0.000 0.769 22 S HN 0.165 nan 8.310 nan 0.000 0.533 23 L N 0.093 121.323 121.223 0.013 0.000 2.408 23 L HA 0.245 4.592 4.340 0.011 0.000 0.215 23 L C 0.980 177.857 176.870 0.011 0.000 1.081 23 L CA 0.088 54.934 54.840 0.009 0.000 0.840 23 L CB -0.119 41.948 42.059 0.013 0.000 1.002 23 L HN 0.120 nan 8.230 nan 0.000 0.468 24 K N 0.389 120.804 120.400 0.024 0.000 2.542 24 K HA 0.003 4.330 4.320 0.011 0.000 0.276 24 K C 1.187 177.800 176.600 0.022 0.000 0.963 24 K CA 0.903 57.211 56.287 0.035 0.000 0.975 24 K CB 0.042 32.565 32.500 0.038 0.000 0.901 24 K HN 0.280 nan 8.250 nan 0.000 0.506 25 G N 1.557 110.373 108.800 0.026 0.000 2.257 25 G HA2 -0.327 3.639 3.960 0.011 0.000 0.267 25 G HA3 -0.327 3.639 3.960 0.011 0.000 0.267 25 G C -0.128 174.775 174.900 0.005 0.000 0.984 25 G CA 0.648 45.759 45.100 0.018 0.000 0.626 25 G HN 0.540 nan 8.290 nan 0.000 0.540 26 K N 1.350 121.744 120.400 -0.009 0.000 2.118 26 K HA 0.510 4.836 4.320 0.011 0.000 0.254 26 K C -2.589 173.976 176.600 -0.058 0.000 0.961 26 K CA -1.990 54.278 56.287 -0.031 0.000 0.876 26 K CB 2.128 34.608 32.500 -0.034 0.000 1.077 26 K HN 0.001 nan 8.250 nan 0.000 0.440 27 P HA 0.072 nan 4.420 nan 0.000 0.280 27 P C -0.751 176.443 177.300 -0.177 0.000 1.300 27 P CA -0.223 62.806 63.100 -0.119 0.000 0.785 27 P CB 0.622 32.246 31.700 -0.126 0.000 0.874 28 V N 5.143 124.955 119.914 -0.170 0.000 2.459 28 V HA 0.341 4.468 4.120 0.011 0.000 0.295 28 V C 0.349 176.336 176.094 -0.178 0.000 1.029 28 V CA -0.711 61.488 62.300 -0.168 0.000 0.874 28 V CB 2.167 33.936 31.823 -0.089 0.000 0.985 28 V HN 0.260 nan 8.190 nan 0.000 0.438 29 V N 4.753 124.540 119.914 -0.211 0.000 2.380 29 V HA 0.339 4.466 4.120 0.011 0.000 0.286 29 V C -0.150 175.951 176.094 0.012 0.000 1.015 29 V CA -0.695 61.535 62.300 -0.115 0.000 0.834 29 V CB 1.527 33.252 31.823 -0.165 0.000 1.009 29 V HN 0.590 nan 8.190 nan 0.000 0.428 30 V N 4.045 123.978 119.914 0.032 0.000 2.387 30 V HA 0.171 4.298 4.120 0.011 0.000 0.260 30 V C 0.430 176.536 176.094 0.020 0.000 1.054 30 V CA -0.031 62.311 62.300 0.070 0.000 0.967 30 V CB 0.308 32.216 31.823 0.142 0.000 1.036 30 V HN 0.992 nan 8.190 nan 0.000 0.481 31 C N 4.800 124.058 119.300 -0.070 0.000 2.365 31 C HA 0.653 5.120 4.460 0.011 0.000 0.349 31 C C 0.422 175.074 174.990 -0.564 0.000 1.191 31 C CA -0.820 58.041 59.018 -0.262 0.000 2.114 31 C CB 1.320 28.907 27.740 -0.255 0.000 2.367 31 C HN 0.590 nan 8.230 nan 0.000 0.530 32 V N 3.326 122.965 119.914 -0.459 0.000 2.275 32 V HA 0.323 4.449 4.120 0.011 0.000 0.272 32 V C -0.245 175.639 176.094 -0.351 0.000 1.028 32 V CA -0.108 61.964 62.300 -0.380 0.000 0.810 32 V CB -0.435 31.302 31.823 -0.143 0.000 1.043 32 V HN 0.637 nan 8.190 nan 0.000 0.453 33 F N 2.159 122.096 119.950 -0.021 0.000 2.239 33 F HA 0.458 4.999 4.527 0.024 0.000 0.288 33 F C 1.627 177.376 175.800 -0.086 0.000 1.225 33 F CA 0.144 58.103 58.000 -0.068 0.000 1.162 33 F CB 0.533 39.497 39.000 -0.060 0.000 1.484 33 F HN 0.520 nan 8.300 nan 0.000 0.512 34 S N -2.878 112.881 115.700 0.100 0.000 2.597 34 S HA 0.370 4.847 4.470 0.011 0.000 0.275 34 S C 0.998 175.581 174.600 -0.029 0.000 1.040 34 S CA 0.244 58.440 58.200 -0.008 0.000 1.187 34 S CB 0.292 63.437 63.200 -0.091 0.000 0.988 34 S HN 1.654 nan 8.310 nan 0.000 0.490 35 G N 2.161 110.917 108.800 -0.074 0.000 2.134 35 G HA2 -0.205 3.761 3.960 0.011 0.000 0.209 35 G HA3 -0.205 3.761 3.960 0.011 0.000 0.209 35 G C 0.748 175.598 174.900 -0.083 0.000 0.993 35 G CA 0.296 45.356 45.100 -0.066 0.000 0.669 35 G HN 0.496 nan 8.290 nan 0.000 0.519 36 R N -0.682 119.695 120.500 -0.204 0.000 2.057 36 R HA 0.335 4.682 4.340 0.011 0.000 0.224 36 R C 0.784 177.120 176.300 0.060 0.000 1.136 36 R CA 1.601 57.628 56.100 -0.121 0.000 0.968 36 R CB -0.014 30.116 30.300 -0.284 0.000 0.863 36 R HN 0.786 nan 8.270 nan 0.000 0.433 37 F N -0.211 119.737 119.950 -0.004 0.000 2.588 37 F HA 0.353 4.885 4.527 0.008 0.000 0.314 37 F C -0.583 175.198 175.800 -0.031 0.000 1.134 37 F CA -1.573 56.417 58.000 -0.017 0.000 0.961 37 F CB 0.939 39.930 39.000 -0.014 0.000 1.239 37 F HN -0.179 nan 8.300 nan 0.000 0.448 38 E N 3.145 123.382 120.200 0.062 0.000 3.131 38 E HA -0.157 4.200 4.350 0.011 0.000 0.258 38 E C -0.364 176.216 176.600 -0.032 0.000 0.901 38 E CA 1.416 57.794 56.400 -0.036 0.000 0.964 38 E CB 0.017 29.703 29.700 -0.023 0.000 0.903 38 E HN 0.762 nan 8.360 nan 0.000 0.537 39 D N 2.297 122.617 120.400 -0.134 0.000 2.739 39 D HA -0.148 4.499 4.640 0.011 0.000 0.240 39 D C -0.987 175.313 176.300 -0.001 0.000 1.114 39 D CA 1.286 55.239 54.000 -0.080 0.000 0.695 39 D CB -1.516 39.232 40.800 -0.086 0.000 1.078 39 D HN 0.391 nan 8.370 nan 0.000 0.434 40 S N -1.220 114.421 115.700 -0.098 0.000 2.473 40 S HA 0.859 5.336 4.470 0.011 0.000 0.307 40 S C 0.608 175.140 174.600 -0.113 0.000 1.094 40 S CA 0.282 58.307 58.200 -0.290 0.000 1.070 40 S CB 3.213 65.670 63.200 -1.237 0.000 1.019 40 S HN 0.620 nan 8.310 nan 0.000 0.480 41 G N 1.421 110.185 108.800 -0.060 0.000 2.579 41 G HA2 0.649 4.615 3.960 0.011 0.000 0.080 41 G HA3 0.649 4.615 3.960 0.011 0.000 0.080 41 G C -0.949 173.941 174.900 -0.017 0.000 1.040 41 G CA 0.184 45.265 45.100 -0.032 0.000 1.118 41 G HN 1.835 nan 8.290 nan 0.000 0.485 42 A N -1.708 121.091 122.820 -0.035 0.000 2.586 42 A HA 0.729 5.056 4.320 0.011 0.000 0.291 42 A C -1.532 176.034 177.584 -0.029 0.000 1.062 42 A CA -0.034 51.993 52.037 -0.017 0.000 0.666 42 A CB 1.175 20.164 19.000 -0.019 0.000 1.281 42 A HN 1.641 nan 8.150 nan 0.000 0.421 43 V N 1.538 121.449 119.914 -0.005 0.000 2.407 43 V HA 0.516 4.642 4.120 0.011 0.000 0.278 43 V C 1.280 177.361 176.094 -0.022 0.000 1.037 43 V CA 0.531 62.831 62.300 -0.001 0.000 0.900 43 V CB 0.921 32.758 31.823 0.024 0.000 0.983 43 V HN 1.401 nan 8.190 nan 0.000 0.459 44 A N 4.201 127.008 122.820 -0.022 0.000 1.861 44 A HA 0.243 4.570 4.320 0.011 0.000 0.212 44 A C 1.109 178.643 177.584 -0.083 0.000 1.199 44 A CA 1.477 53.491 52.037 -0.038 0.000 0.613 44 A CB 0.142 19.162 19.000 0.034 0.000 0.846 44 A HN 0.747 nan 8.150 nan 0.000 0.446 45 T N -3.124 111.398 114.554 -0.052 0.000 2.769 45 T HA 0.573 4.930 4.350 0.011 0.000 0.306 45 T C -2.004 172.672 174.700 -0.039 0.000 1.400 45 T CA 0.180 62.242 62.100 -0.062 0.000 1.007 45 T CB 1.507 70.322 68.868 -0.088 0.000 1.392 45 T HN 1.392 nan 8.240 nan 0.000 0.500 46 A N 2.799 125.578 122.820 -0.068 0.000 2.513 46 A HA 0.641 4.968 4.320 0.011 0.000 0.296 46 A C -0.558 176.881 177.584 -0.241 0.000 1.052 46 A CA -0.885 51.080 52.037 -0.121 0.000 0.714 46 A CB 0.990 19.923 19.000 -0.111 0.000 1.279 46 A HN 1.065 nan 8.150 nan 0.000 0.397 47 N N 1.257 119.730 118.700 -0.378 0.000 2.381 47 N HA 0.066 4.812 4.740 0.011 0.000 0.241 47 N C 0.551 175.788 175.510 -0.454 0.000 1.279 47 N CA 0.218 52.770 53.050 -0.829 0.000 0.896 47 N CB -0.100 37.835 38.487 -0.920 0.000 1.118 47 N HN 0.576 nan 8.380 nan 0.000 0.438 48 Y N -0.401 119.630 120.300 -0.450 0.000 2.173 48 Y HA -0.263 4.293 4.550 0.010 0.000 0.282 48 Y C 2.029 177.880 175.900 -0.081 0.000 1.192 48 Y CA 2.071 60.068 58.100 -0.171 0.000 1.176 48 Y CB -0.563 37.840 38.460 -0.096 0.000 0.969 48 Y HN 0.607 nan 8.280 nan 0.000 0.519 49 E N -0.320 119.912 120.200 0.053 0.000 2.070 49 E HA -0.239 4.118 4.350 0.011 0.000 0.197 49 E C 2.362 179.071 176.600 0.183 0.000 1.004 49 E CA 1.651 58.120 56.400 0.116 0.000 0.805 49 E CB -0.560 29.164 29.700 0.039 0.000 0.744 49 E HN 0.474 nan 8.360 nan 0.000 0.451 50 A N -0.018 122.823 122.820 0.035 0.000 1.943 50 A HA 0.020 4.347 4.320 0.011 0.000 0.213 50 A C 2.011 179.633 177.584 0.062 0.000 1.181 50 A CA 0.598 52.664 52.037 0.048 0.000 0.653 50 A CB -0.076 18.878 19.000 -0.076 0.000 0.833 50 A HN -0.000 nan 8.150 nan 0.000 0.451 51 R N -0.374 120.084 120.500 -0.071 0.000 2.189 51 R HA -0.092 4.255 4.340 0.011 0.000 0.223 51 R C 1.944 178.185 176.300 -0.099 0.000 1.092 51 R CA 1.369 57.384 56.100 -0.141 0.000 0.989 51 R CB -0.118 29.968 30.300 -0.357 0.000 0.876 51 R HN 0.457 nan 8.270 nan 0.000 0.457 52 K N -0.204 120.168 120.400 -0.046 0.000 2.097 52 K HA -0.100 4.226 4.320 0.011 0.000 0.206 52 K C 0.715 177.113 176.600 -0.337 0.000 1.049 52 K CA 1.337 57.515 56.287 -0.182 0.000 0.933 52 K CB 0.048 32.411 32.500 -0.228 0.000 0.717 52 K HN 0.038 nan 8.250 nan 0.000 0.442 53 F N 0.086 120.016 119.950 -0.033 0.000 2.713 53 F HA 0.291 4.828 4.527 0.017 0.000 0.294 53 F C 0.848 176.634 175.800 -0.023 0.000 1.152 53 F CA 0.015 58.002 58.000 -0.021 0.000 1.385 53 F CB 0.665 39.656 39.000 -0.015 0.000 0.981 53 F HN 0.135 nan 8.300 nan 0.000 0.514 54 G N 0.680 109.520 108.800 0.066 0.000 2.289 54 G HA2 -0.225 3.742 3.960 0.011 0.000 0.280 54 G HA3 -0.225 3.742 3.960 0.011 0.000 0.280 54 G C -0.330 174.592 174.900 0.036 0.000 1.089 54 G CA -0.077 45.042 45.100 0.032 0.000 0.939 54 G HN 0.214 nan 8.290 nan 0.000 0.499 55 V N 0.840 120.768 119.914 0.023 0.000 2.225 55 V HA 0.382 4.509 4.120 0.011 0.000 0.264 55 V C 0.827 176.910 176.094 -0.018 0.000 1.067 55 V CA -0.046 62.266 62.300 0.019 0.000 0.903 55 V CB 0.786 32.627 31.823 0.030 0.000 1.136 55 V HN 0.494 nan 8.190 nan 0.000 0.456 56 K N 1.568 121.955 120.400 -0.023 0.000 2.512 56 K HA 0.844 5.171 4.320 0.011 0.000 0.272 56 K C 0.623 177.206 176.600 -0.028 0.000 1.033 56 K CA -0.348 55.916 56.287 -0.039 0.000 1.096 56 K CB 1.178 33.640 32.500 -0.064 0.000 1.498 56 K HN 0.493 nan 8.250 nan 0.000 0.629 57 A N -0.423 122.373 122.820 -0.040 0.000 2.425 57 A HA 0.390 4.717 4.320 0.011 0.000 0.242 57 A C 0.894 178.464 177.584 -0.024 0.000 1.077 57 A CA 0.813 52.828 52.037 -0.036 0.000 0.781 57 A CB -0.676 18.291 19.000 -0.054 0.000 1.020 57 A HN 0.866 nan 8.150 nan 0.000 0.494 58 G N 0.174 108.962 108.800 -0.020 0.000 2.220 58 G HA2 -0.247 3.720 3.960 0.011 0.000 0.269 58 G HA3 -0.247 3.720 3.960 0.011 0.000 0.269 58 G C 0.392 175.291 174.900 -0.001 0.000 0.977 58 G CA 0.529 45.621 45.100 -0.013 0.000 0.634 58 G HN 1.544 nan 8.290 nan 0.000 0.539 59 I N 1.719 122.291 120.570 0.004 0.000 2.342 59 I HA 0.465 4.642 4.170 0.011 0.000 0.291 59 I C -1.796 174.339 176.117 0.030 0.000 1.010 59 I CA -2.387 58.923 61.300 0.017 0.000 1.308 59 I CB 1.162 39.174 38.000 0.019 0.000 1.400 59 I HN -0.128 nan 8.210 nan 0.000 0.488 60 P HA -0.105 nan 4.420 nan 0.000 0.268 60 P C 0.769 178.103 177.300 0.057 0.000 1.171 60 P CA 0.585 63.715 63.100 0.051 0.000 0.761 60 P CB 0.517 32.254 31.700 0.061 0.000 0.786 61 I N 1.925 122.529 120.570 0.057 0.000 2.546 61 I HA -0.181 3.996 4.170 0.011 0.000 0.255 61 I C 2.010 178.134 176.117 0.011 0.000 1.163 61 I CA 0.985 62.313 61.300 0.046 0.000 1.457 61 I CB -0.165 37.868 38.000 0.055 0.000 1.092 61 I HN 0.203 nan 8.210 nan 0.000 0.434 62 V N 0.506 120.444 119.914 0.039 0.000 2.270 62 V HA -0.217 3.910 4.120 0.011 0.000 0.245 62 V C 2.379 178.493 176.094 0.032 0.000 1.043 62 V CA 1.585 63.901 62.300 0.025 0.000 1.014 62 V CB -0.576 31.280 31.823 0.055 0.000 0.645 62 V HN 0.345 nan 8.190 nan 0.000 0.447 63 E N 0.333 120.561 120.200 0.047 0.000 2.333 63 E HA -0.207 4.150 4.350 0.011 0.000 0.200 63 E C 2.154 178.795 176.600 0.069 0.000 1.010 63 E CA 1.384 57.814 56.400 0.050 0.000 0.841 63 E CB -0.475 29.253 29.700 0.046 0.000 0.757 63 E HN 0.615 nan 8.360 nan 0.000 0.508 64 A N 0.904 123.781 122.820 0.094 0.000 1.930 64 A HA -0.112 4.214 4.320 0.011 0.000 0.215 64 A C 2.040 179.742 177.584 0.197 0.000 1.176 64 A CA 1.059 53.197 52.037 0.168 0.000 0.632 64 A CB -0.068 19.107 19.000 0.291 0.000 0.819 64 A HN 0.107 nan 8.150 nan 0.000 0.445 65 K N 0.071 120.541 120.400 0.116 0.000 2.031 65 K HA -0.044 4.282 4.320 0.011 0.000 0.205 65 K C 1.910 178.547 176.600 0.061 0.000 1.049 65 K CA 1.287 57.628 56.287 0.091 0.000 0.939 65 K CB -0.181 32.293 32.500 -0.044 0.000 0.717 65 K HN 0.322 nan 8.250 nan 0.000 0.438 66 K N 0.774 121.197 120.400 0.038 0.000 2.211 66 K HA -0.106 4.221 4.320 0.011 0.000 0.204 66 K C 2.014 178.632 176.600 0.029 0.000 1.047 66 K CA 1.109 57.412 56.287 0.027 0.000 0.935 66 K CB -0.049 32.465 32.500 0.024 0.000 0.728 66 K HN 0.175 nan 8.250 nan 0.000 0.452 67 I N 0.019 120.614 120.570 0.042 0.000 2.429 67 I HA -0.091 4.086 4.170 0.011 0.000 0.247 67 I C 0.715 176.827 176.117 -0.008 0.000 1.099 67 I CA 0.758 62.078 61.300 0.032 0.000 1.422 67 I CB 0.359 38.394 38.000 0.058 0.000 1.112 67 I HN 0.006 nan 8.210 nan 0.000 0.430 68 L N 2.499 123.735 121.223 0.021 0.000 2.470 68 L HA 0.260 4.607 4.340 0.011 0.000 0.253 68 L C -1.723 175.200 176.870 0.088 0.000 1.163 68 L CA -1.132 53.698 54.840 -0.017 0.000 0.932 68 L CB 1.395 43.409 42.059 -0.075 0.000 1.213 68 L HN -0.102 nan 8.230 nan 0.000 0.485 69 P HA -0.134 nan 4.420 nan 0.000 0.220 69 P C 0.567 177.942 177.300 0.124 0.000 1.148 69 P CA 1.133 64.290 63.100 0.094 0.000 0.803 69 P CB 0.399 32.121 31.700 0.036 0.000 0.782 70 N N -0.288 118.445 118.700 0.054 0.000 2.276 70 N HA 0.169 4.915 4.740 0.011 0.000 0.212 70 N C 0.477 175.982 175.510 -0.009 0.000 1.127 70 N CA -0.052 53.015 53.050 0.029 0.000 0.834 70 N CB 0.111 38.589 38.487 -0.016 0.000 1.014 70 N HN 0.126 nan 8.380 nan 0.000 0.491 71 A N 0.183 122.985 122.820 -0.031 0.000 2.351 71 A HA 0.392 4.718 4.320 0.011 0.000 0.257 71 A C 0.283 177.645 177.584 -0.370 0.000 1.087 71 A CA -0.297 51.575 52.037 -0.274 0.000 0.798 71 A CB 0.745 19.456 19.000 -0.483 0.000 1.033 71 A HN -0.003 nan 8.150 nan 0.000 0.488 72 V N 2.502 122.206 119.914 -0.349 0.000 2.385 72 V HA 0.230 4.356 4.120 0.011 0.000 0.269 72 V C -0.964 174.950 176.094 -0.300 0.000 1.043 72 V CA 0.093 62.278 62.300 -0.192 0.000 0.906 72 V CB -0.351 31.424 31.823 -0.081 0.000 0.995 72 V HN 0.671 nan 8.190 nan 0.000 0.467 73 Y N 5.686 126.025 120.300 0.065 0.000 2.330 73 Y HA 0.737 5.280 4.550 -0.012 0.000 0.336 73 Y C 0.030 176.014 175.900 0.141 0.000 1.036 73 Y CA -0.752 57.411 58.100 0.104 0.000 1.125 73 Y CB 1.382 39.931 38.460 0.147 0.000 1.194 73 Y HN 0.415 nan 8.280 nan 0.000 0.469 74 L N 5.652 127.026 121.223 0.251 0.000 2.431 74 L HA 0.516 4.862 4.340 0.011 0.000 0.266 74 L C -2.575 174.384 176.870 0.148 0.000 0.978 74 L CA -2.430 52.538 54.840 0.212 0.000 0.822 74 L CB 2.583 44.725 42.059 0.139 0.000 1.310 74 L HN 0.382 nan 8.230 nan 0.000 0.409 75 P HA -0.004 nan 4.420 nan 0.000 0.270 75 P C -0.572 176.731 177.300 0.004 0.000 1.223 75 P CA -0.391 62.692 63.100 -0.028 0.000 0.785 75 P CB 0.947 32.776 31.700 0.215 0.000 0.923 76 M N 2.879 122.454 119.600 -0.041 0.000 2.248 76 M HA 0.064 4.551 4.480 0.011 0.000 0.337 76 M C 0.563 176.812 176.300 -0.084 0.000 1.121 76 M CA 0.608 55.956 55.300 0.080 0.000 1.155 76 M CB 0.217 32.887 32.600 0.117 0.000 1.514 76 M HN 0.272 nan 8.290 nan 0.000 0.452 77 R N 3.239 123.511 120.500 -0.380 0.000 2.647 77 R HA 0.166 4.512 4.340 0.011 0.000 0.295 77 R C 0.478 176.049 176.300 -1.215 0.000 1.267 77 R CA -0.664 54.995 56.100 -0.734 0.000 1.386 77 R CB 0.276 30.190 30.300 -0.643 0.000 1.309 77 R HN 0.720 nan 8.270 nan 0.000 0.692 78 K N 1.740 121.711 120.400 -0.716 0.000 2.023 78 K HA -0.271 4.056 4.320 0.011 0.000 0.227 78 K C 1.416 177.789 176.600 -0.378 0.000 1.054 78 K CA 1.758 57.779 56.287 -0.443 0.000 0.977 78 K CB 0.076 32.500 32.500 -0.127 0.000 0.733 78 K HN 0.357 nan 8.250 nan 0.000 0.451 79 E N 0.203 120.241 120.200 -0.270 0.000 2.241 79 E HA -0.265 4.091 4.350 0.011 0.000 0.244 79 E C 2.111 178.606 176.600 -0.174 0.000 1.070 79 E CA 2.002 58.297 56.400 -0.176 0.000 0.998 79 E CB -0.904 28.693 29.700 -0.172 0.000 0.879 79 E HN 0.127 nan 8.360 nan 0.000 0.501 80 V N 0.771 120.519 119.914 -0.276 0.000 2.324 80 V HA -0.269 3.857 4.120 0.011 0.000 0.250 80 V C 2.302 178.354 176.094 -0.070 0.000 1.060 80 V CA 2.187 64.374 62.300 -0.187 0.000 1.042 80 V CB -0.705 30.979 31.823 -0.231 0.000 0.650 80 V HN 0.254 nan 8.190 nan 0.000 0.450 81 Y N -0.105 120.076 120.300 -0.199 0.000 2.293 81 Y HA -0.154 4.400 4.550 0.007 0.000 0.291 81 Y C 2.489 178.384 175.900 -0.008 0.000 1.137 81 Y CA 1.056 59.008 58.100 -0.247 0.000 1.202 81 Y CB -1.111 37.021 38.460 -0.547 0.000 0.990 81 Y HN 0.298 nan 8.280 nan 0.000 0.537 82 Q N 0.605 120.474 119.800 0.116 0.000 2.016 82 Q HA -0.154 4.193 4.340 0.011 0.000 0.200 82 Q C 2.080 178.157 176.000 0.128 0.000 0.978 82 Q CA 1.789 57.678 55.803 0.143 0.000 0.833 82 Q CB -0.284 28.500 28.738 0.077 0.000 0.895 82 Q HN 0.385 nan 8.270 nan 0.000 0.427 83 Q N -0.181 119.662 119.800 0.071 0.000 1.967 83 Q HA -0.189 4.158 4.340 0.011 0.000 0.210 83 Q C 2.199 178.248 176.000 0.081 0.000 1.005 83 Q CA 2.025 57.864 55.803 0.059 0.000 0.862 83 Q CB -1.181 27.574 28.738 0.028 0.000 0.939 83 Q HN 0.347 nan 8.270 nan 0.000 0.417 84 V N 1.361 121.325 119.914 0.083 0.000 2.252 84 V HA -0.341 3.785 4.120 0.011 0.000 0.255 84 V C 2.665 178.843 176.094 0.139 0.000 1.071 84 V CA 2.318 64.670 62.300 0.085 0.000 1.050 84 V CB -1.080 30.779 31.823 0.060 0.000 0.654 84 V HN 0.466 nan 8.190 nan 0.000 0.448 85 S N -0.635 115.238 115.700 0.288 0.000 2.354 85 S HA -0.254 4.223 4.470 0.011 0.000 0.219 85 S C 2.217 176.900 174.600 0.139 0.000 1.035 85 S CA 2.140 60.510 58.200 0.284 0.000 1.037 85 S CB -0.531 62.902 63.200 0.389 0.000 0.956 85 S HN 0.647 nan 8.310 nan 0.000 0.428 86 S N 1.905 117.683 115.700 0.130 0.000 2.408 86 S HA -0.270 4.207 4.470 0.011 0.000 0.241 86 S C 1.938 176.575 174.600 0.062 0.000 1.080 86 S CA 1.931 60.183 58.200 0.087 0.000 1.109 86 S CB -0.663 62.580 63.200 0.073 0.000 0.966 86 S HN 0.563 nan 8.310 nan 0.000 0.449 87 R N 0.571 121.100 120.500 0.049 0.000 2.080 87 R HA -0.028 4.319 4.340 0.011 0.000 0.236 87 R C 2.333 178.641 176.300 0.013 0.000 1.137 87 R CA 1.664 57.780 56.100 0.026 0.000 0.943 87 R CB -0.686 29.623 30.300 0.015 0.000 0.846 87 R HN 0.437 nan 8.270 nan 0.000 0.431 88 I N 0.745 121.305 120.570 -0.017 0.000 2.361 88 I HA -0.236 3.940 4.170 0.011 0.000 0.251 88 I C 2.192 178.319 176.117 0.015 0.000 1.133 88 I CA 1.008 62.269 61.300 -0.065 0.000 1.413 88 I CB -0.237 37.602 38.000 -0.268 0.000 1.073 88 I HN 0.155 nan 8.210 nan 0.000 0.424 89 M N 0.053 119.690 119.600 0.062 0.000 2.492 89 M HA -0.052 4.434 4.480 0.011 0.000 0.262 89 M C 1.391 177.732 176.300 0.068 0.000 1.090 89 M CA 1.111 56.463 55.300 0.086 0.000 1.110 89 M CB -1.097 31.560 32.600 0.095 0.000 1.407 89 M HN 0.266 nan 8.290 nan 0.000 0.470 90 N N 0.142 118.876 118.700 0.057 0.000 2.422 90 N HA 0.115 4.861 4.740 0.011 0.000 0.181 90 N C 1.555 177.106 175.510 0.068 0.000 1.080 90 N CA 0.515 53.598 53.050 0.055 0.000 0.893 90 N CB 0.426 38.938 38.487 0.042 0.000 0.973 90 N HN 0.386 nan 8.380 nan 0.000 0.456 91 L N 0.128 121.397 121.223 0.076 0.000 2.529 91 L HA 0.177 4.524 4.340 0.011 0.000 0.223 91 L C 1.737 178.732 176.870 0.209 0.000 1.113 91 L CA 0.294 55.205 54.840 0.119 0.000 0.861 91 L CB 0.061 42.172 42.059 0.086 0.000 1.012 91 L HN 0.066 nan 8.230 nan 0.000 0.461 92 L N -0.918 120.389 121.223 0.141 0.000 2.307 92 L HA 0.003 4.350 4.340 0.011 0.000 0.211 92 L C 2.411 179.409 176.870 0.213 0.000 1.099 92 L CA 0.406 55.330 54.840 0.140 0.000 0.816 92 L CB -0.343 41.738 42.059 0.036 0.000 0.952 92 L HN 0.166 nan 8.230 nan 0.000 0.455 93 R N 0.410 120.996 120.500 0.144 0.000 2.293 93 R HA -0.116 4.230 4.340 0.011 0.000 0.219 93 R C 1.558 177.921 176.300 0.104 0.000 1.091 93 R CA 0.692 56.858 56.100 0.110 0.000 1.004 93 R CB 0.100 30.445 30.300 0.074 0.000 0.865 93 R HN 0.394 nan 8.270 nan 0.000 0.469 94 E N -0.953 119.331 120.200 0.140 0.000 2.385 94 E HA -0.106 4.251 4.350 0.011 0.000 0.194 94 E C 0.898 177.448 176.600 -0.082 0.000 1.013 94 E CA 0.803 57.210 56.400 0.012 0.000 0.866 94 E CB 0.103 29.779 29.700 -0.039 0.000 0.832 94 E HN 0.490 nan 8.360 nan 0.000 0.500 95 Y N 0.058 120.365 120.300 0.011 0.000 2.478 95 Y HA 0.196 4.752 4.550 0.011 0.000 0.261 95 Y C 1.058 176.967 175.900 0.016 0.000 1.127 95 Y CA 0.011 58.118 58.100 0.011 0.000 1.288 95 Y CB 0.985 39.453 38.460 0.012 0.000 1.084 95 Y HN -0.188 nan 8.280 nan 0.000 0.530 96 S N -1.426 114.367 115.700 0.155 0.000 2.633 96 S HA 0.240 4.716 4.470 0.011 0.000 0.271 96 S C -0.517 174.129 174.600 0.076 0.000 1.112 96 S CA -0.596 57.664 58.200 0.100 0.000 0.828 96 S CB 0.820 64.088 63.200 0.112 0.000 1.086 96 S HN 0.081 nan 8.310 nan 0.000 0.461 97 E N 0.971 121.205 120.200 0.056 0.000 2.413 97 E HA 0.273 4.630 4.350 0.011 0.000 0.203 97 E C -0.312 176.318 176.600 0.050 0.000 0.957 97 E CA 0.357 56.785 56.400 0.046 0.000 0.950 97 E CB 0.243 29.961 29.700 0.031 0.000 0.957 97 E HN 0.406 nan 8.360 nan 0.000 0.497 98 K N 1.401 121.834 120.400 0.055 0.000 2.142 98 K HA 0.295 4.622 4.320 0.011 0.000 0.250 98 K C -0.577 176.071 176.600 0.080 0.000 1.148 98 K CA -0.022 56.300 56.287 0.058 0.000 1.040 98 K CB 0.297 32.828 32.500 0.052 0.000 1.569 98 K HN 0.091 nan 8.250 nan 0.000 0.361 99 I N 0.718 121.337 120.570 0.082 0.000 2.582 99 I HA 0.217 4.393 4.170 0.011 0.000 0.292 99 I C -1.332 174.849 176.117 0.107 0.000 1.066 99 I CA -0.653 60.708 61.300 0.101 0.000 1.053 99 I CB 1.847 39.900 38.000 0.088 0.000 1.241 99 I HN 0.420 nan 8.210 nan 0.000 0.421 100 E N 8.113 128.406 120.200 0.155 0.000 2.186 100 E HA 0.376 4.733 4.350 0.011 0.000 0.255 100 E C -1.235 175.474 176.600 0.182 0.000 0.881 100 E CA -0.607 55.894 56.400 0.168 0.000 0.752 100 E CB 1.280 31.103 29.700 0.205 0.000 1.176 100 E HN 0.611 nan 8.360 nan 0.000 0.421 101 I N 5.079 125.716 120.570 0.111 0.000 2.243 101 I HA 0.120 4.297 4.170 0.011 0.000 0.297 101 I C 1.191 177.356 176.117 0.080 0.000 1.161 101 I CA -0.078 61.265 61.300 0.072 0.000 1.298 101 I CB 0.736 38.766 38.000 0.049 0.000 1.475 101 I HN 0.671 nan 8.210 nan 0.000 0.561 102 A N 4.487 127.376 122.820 0.115 0.000 1.930 102 A HA -0.059 4.268 4.320 0.011 0.000 0.217 102 A C 1.366 178.983 177.584 0.055 0.000 1.175 102 A CA 1.643 53.752 52.037 0.121 0.000 0.627 102 A CB -0.046 19.095 19.000 0.235 0.000 0.815 102 A HN 0.674 nan 8.150 nan 0.000 0.443 103 S N -2.920 112.783 115.700 0.004 0.000 3.341 103 S HA 0.508 4.985 4.470 0.011 0.000 0.326 103 S C 0.726 175.307 174.600 -0.033 0.000 1.178 103 S CA 0.112 58.305 58.200 -0.011 0.000 1.002 103 S CB 0.207 63.387 63.200 -0.034 0.000 1.385 103 S HN 0.255 nan 8.310 nan 0.000 0.710 104 I N 1.086 121.644 120.570 -0.020 0.000 2.867 104 I HA 0.094 4.271 4.170 0.011 0.000 0.265 104 I C 0.699 176.661 176.117 -0.258 0.000 1.162 104 I CA 1.168 62.477 61.300 0.015 0.000 1.471 104 I CB -0.001 38.144 38.000 0.242 0.000 1.123 104 I HN 0.810 nan 8.210 nan 0.000 0.440 105 D N 0.658 120.798 120.400 -0.433 0.000 2.424 105 D HA 0.044 4.691 4.640 0.011 0.000 0.220 105 D C -0.004 175.559 176.300 -1.227 0.000 1.150 105 D CA -0.160 53.264 54.000 -0.960 0.000 0.831 105 D CB 0.004 40.468 40.800 -0.561 0.000 0.981 105 D HN 0.580 nan 8.370 nan 0.000 0.500 106 E N -1.082 118.638 120.200 -0.800 0.000 2.380 106 E HA 0.613 4.970 4.350 0.011 0.000 0.281 106 E C -1.924 174.431 176.600 -0.408 0.000 0.999 106 E CA -1.293 54.671 56.400 -0.727 0.000 0.800 106 E CB 1.399 30.850 29.700 -0.415 0.000 1.228 106 E HN 0.045 nan 8.360 nan 0.000 0.436 107 A N 1.874 124.425 122.820 -0.449 0.000 2.594 107 A HA 0.663 4.989 4.320 0.011 0.000 0.295 107 A C -2.089 175.387 177.584 -0.180 0.000 1.071 107 A CA -0.769 51.152 52.037 -0.194 0.000 0.685 107 A CB 1.135 20.084 19.000 -0.085 0.000 1.285 107 A HN 0.510 nan 8.150 nan 0.000 0.405 108 Y N 0.348 120.733 120.300 0.141 0.000 2.387 108 Y HA 0.691 5.248 4.550 0.012 0.000 0.336 108 Y C -0.025 175.934 175.900 0.098 0.000 1.067 108 Y CA -0.579 57.620 58.100 0.165 0.000 1.114 108 Y CB 1.805 40.362 38.460 0.161 0.000 1.208 108 Y HN 0.536 nan 8.280 nan 0.000 0.458 109 L N 2.775 124.151 121.223 0.254 0.000 2.365 109 L HA 0.382 4.728 4.340 0.011 0.000 0.273 109 L C -0.642 176.319 176.870 0.151 0.000 1.000 109 L CA -0.775 54.162 54.840 0.161 0.000 0.819 109 L CB 1.841 43.964 42.059 0.107 0.000 1.284 109 L HN 0.609 nan 8.230 nan 0.000 0.418 110 D N 3.978 124.446 120.400 0.113 0.000 2.557 110 D HA 0.178 4.825 4.640 0.011 0.000 0.236 110 D C 0.805 177.146 176.300 0.068 0.000 1.154 110 D CA -0.313 53.738 54.000 0.086 0.000 0.985 110 D CB 0.764 41.602 40.800 0.064 0.000 1.010 110 D HN 0.572 nan 8.370 nan 0.000 0.516 111 I N -0.382 120.231 120.570 0.072 0.000 3.684 111 I HA 0.032 4.208 4.170 0.011 0.000 0.308 111 I C 1.092 177.225 176.117 0.026 0.000 1.263 111 I CA -0.245 61.090 61.300 0.058 0.000 1.174 111 I CB -0.073 37.968 38.000 0.068 0.000 1.021 111 I HN -0.092 nan 8.210 nan 0.000 0.451 112 S N 1.490 117.200 115.700 0.016 0.000 2.420 112 S HA -0.141 4.336 4.470 0.011 0.000 0.237 112 S C 0.696 175.280 174.600 -0.026 0.000 1.023 112 S CA 1.476 59.667 58.200 -0.015 0.000 0.991 112 S CB -0.291 62.898 63.200 -0.017 0.000 0.792 112 S HN 0.643 nan 8.310 nan 0.000 0.488 113 D N 0.108 120.502 120.400 -0.010 0.000 3.008 113 D HA 0.232 4.878 4.640 0.011 0.000 0.312 113 D C 0.617 176.917 176.300 -0.001 0.000 1.361 113 D CA -0.040 53.952 54.000 -0.014 0.000 0.858 113 D CB 0.624 41.415 40.800 -0.014 0.000 1.098 113 D HN 0.262 nan 8.370 nan 0.000 0.482 114 K N -0.841 119.562 120.400 0.006 0.000 2.782 114 K HA 0.170 4.496 4.320 0.011 0.000 0.193 114 K C 0.380 176.989 176.600 0.015 0.000 1.592 114 K CA 0.194 56.491 56.287 0.017 0.000 1.247 114 K CB 1.827 34.352 32.500 0.041 0.000 1.691 114 K HN -0.081 nan 8.250 nan 0.000 0.605 115 V N 2.615 122.535 119.914 0.010 0.000 2.680 115 V HA 0.360 4.487 4.120 0.011 0.000 0.309 115 V C 0.914 176.995 176.094 -0.021 0.000 1.052 115 V CA -0.609 61.695 62.300 0.005 0.000 0.908 115 V CB 2.530 34.365 31.823 0.020 0.000 1.001 115 V HN 0.138 nan 8.190 nan 0.000 0.431 116 R N 1.343 121.831 120.500 -0.020 0.000 2.210 116 R HA 0.157 4.503 4.340 0.011 0.000 0.203 116 R C -0.258 176.002 176.300 -0.066 0.000 1.010 116 R CA 1.002 57.080 56.100 -0.036 0.000 1.008 116 R CB 0.274 30.565 30.300 -0.016 0.000 0.923 116 R HN 0.998 nan 8.270 nan 0.000 0.469 117 D N -4.490 115.867 120.400 -0.072 0.000 2.792 117 D HA -0.023 4.624 4.640 0.011 0.000 0.335 117 D C -0.043 176.204 176.300 -0.089 0.000 1.353 117 D CA -0.743 53.171 54.000 -0.144 0.000 0.839 117 D CB -0.200 40.567 40.800 -0.054 0.000 1.396 117 D HN -0.270 nan 8.370 nan 0.000 0.479 118 Y N -0.585 119.756 120.300 0.068 0.000 2.384 118 Y HA -0.062 4.495 4.550 0.011 0.000 0.289 118 Y C 2.432 178.404 175.900 0.121 0.000 1.152 118 Y CA 1.242 59.393 58.100 0.085 0.000 1.258 118 Y CB -0.209 38.279 38.460 0.047 0.000 0.979 118 Y HN 0.388 nan 8.280 nan 0.000 0.549 119 R N 0.913 121.550 120.500 0.228 0.000 2.140 119 R HA -0.085 4.262 4.340 0.011 0.000 0.213 119 R C 1.815 178.234 176.300 0.199 0.000 1.059 119 R CA 1.322 57.549 56.100 0.212 0.000 1.000 119 R CB -0.173 30.208 30.300 0.136 0.000 0.910 119 R HN 0.441 nan 8.270 nan 0.000 0.455 120 E N -0.168 120.110 120.200 0.130 0.000 2.230 120 E HA -0.005 4.351 4.350 0.011 0.000 0.192 120 E C 1.567 178.219 176.600 0.088 0.000 0.987 120 E CA 0.748 57.201 56.400 0.088 0.000 0.841 120 E CB 0.145 29.876 29.700 0.051 0.000 0.783 120 E HN 0.416 nan 8.360 nan 0.000 0.481 121 A N 0.345 123.233 122.820 0.113 0.000 1.861 121 A HA -0.131 4.195 4.320 0.011 0.000 0.212 121 A C 1.946 179.614 177.584 0.138 0.000 1.199 121 A CA 0.969 53.074 52.037 0.112 0.000 0.613 121 A CB -0.926 18.142 19.000 0.112 0.000 0.846 121 A HN 0.526 nan 8.150 nan 0.000 0.446 122 Y N 1.312 121.676 120.300 0.107 0.000 2.465 122 Y HA -0.181 4.376 4.550 0.011 0.000 0.289 122 Y C 1.961 177.898 175.900 0.061 0.000 1.150 122 Y CA 1.613 59.767 58.100 0.090 0.000 1.293 122 Y CB -0.483 38.037 38.460 0.099 0.000 0.977 122 Y HN 0.485 nan 8.280 nan 0.000 0.556 123 N N -0.571 118.126 118.700 -0.005 0.000 2.148 123 N HA -0.168 4.579 4.740 0.011 0.000 0.186 123 N C 1.758 177.213 175.510 -0.092 0.000 1.031 123 N CA 0.890 53.904 53.050 -0.060 0.000 0.848 123 N CB -0.211 38.303 38.487 0.046 0.000 1.005 123 N HN 0.337 nan 8.380 nan 0.000 0.427 124 L N 1.449 122.659 121.223 -0.020 0.000 2.261 124 L HA -0.009 4.337 4.340 0.011 0.000 0.216 124 L C 1.903 178.733 176.870 -0.066 0.000 1.114 124 L CA 1.427 56.270 54.840 0.005 0.000 0.777 124 L CB -1.114 40.979 42.059 0.058 0.000 0.910 124 L HN 0.159 nan 8.230 nan 0.000 0.440 125 G N -0.248 108.474 108.800 -0.130 0.000 2.524 125 G HA2 -0.247 3.720 3.960 0.011 0.000 0.215 125 G HA3 -0.247 3.720 3.960 0.011 0.000 0.215 125 G C 1.553 176.330 174.900 -0.205 0.000 1.239 125 G CA 0.956 45.952 45.100 -0.173 0.000 0.798 125 G HN 0.423 nan 8.290 nan 0.000 0.557 126 L N 0.356 121.401 121.223 -0.297 0.000 2.051 126 L HA -0.184 4.163 4.340 0.011 0.000 0.214 126 L C 2.858 179.655 176.870 -0.122 0.000 1.076 126 L CA 1.621 56.332 54.840 -0.215 0.000 0.758 126 L CB -0.490 41.425 42.059 -0.240 0.000 0.890 126 L HN 0.275 nan 8.230 nan 0.000 0.433 127 E N 0.989 121.133 120.200 -0.093 0.000 2.058 127 E HA -0.230 4.127 4.350 0.011 0.000 0.194 127 E C 2.165 178.746 176.600 -0.031 0.000 0.997 127 E CA 1.673 58.059 56.400 -0.023 0.000 0.801 127 E CB -0.094 29.630 29.700 0.039 0.000 0.746 127 E HN 0.564 nan 8.360 nan 0.000 0.450 128 I N 0.354 120.856 120.570 -0.113 0.000 2.353 128 I HA -0.213 3.964 4.170 0.011 0.000 0.248 128 I C 2.540 178.571 176.117 -0.144 0.000 1.119 128 I CA 0.804 61.976 61.300 -0.213 0.000 1.417 128 I CB -0.225 37.531 38.000 -0.407 0.000 1.078 128 I HN -0.024 nan 8.210 nan 0.000 0.421 129 K N 0.703 121.031 120.400 -0.121 0.000 2.152 129 K HA -0.149 4.177 4.320 0.011 0.000 0.206 129 K C 1.858 178.415 176.600 -0.071 0.000 1.048 129 K CA 1.179 57.410 56.287 -0.093 0.000 0.933 129 K CB -0.143 32.306 32.500 -0.085 0.000 0.721 129 K HN 0.338 nan 8.250 nan 0.000 0.447 130 N N 0.670 119.335 118.700 -0.058 0.000 2.333 130 N HA -0.096 4.651 4.740 0.011 0.000 0.178 130 N C 1.578 177.074 175.510 -0.024 0.000 1.018 130 N CA 0.795 53.822 53.050 -0.037 0.000 0.882 130 N CB 0.143 38.614 38.487 -0.026 0.000 0.984 130 N HN -0.014 nan 8.380 nan 0.000 0.434 131 K N 1.303 121.696 120.400 -0.012 0.000 2.442 131 K HA 0.112 4.439 4.320 0.011 0.000 0.198 131 K C 1.526 178.121 176.600 -0.007 0.000 1.042 131 K CA 0.631 56.930 56.287 0.019 0.000 0.958 131 K CB 0.009 32.567 32.500 0.098 0.000 0.766 131 K HN 0.223 nan 8.250 nan 0.000 0.474 132 I N -0.992 119.550 120.570 -0.046 0.000 3.616 132 I HA -0.015 4.162 4.170 0.011 0.000 0.296 132 I C 1.411 177.480 176.117 -0.079 0.000 1.226 132 I CA -0.040 61.214 61.300 -0.076 0.000 1.394 132 I CB 0.015 37.943 38.000 -0.120 0.000 1.171 132 I HN 0.021 nan 8.210 nan 0.000 0.442 133 L N 1.167 122.350 121.223 -0.066 0.000 2.217 133 L HA -0.061 4.286 4.340 0.011 0.000 0.211 133 L C 2.118 178.962 176.870 -0.043 0.000 1.107 133 L CA 1.880 56.685 54.840 -0.059 0.000 0.783 133 L CB -0.681 41.348 42.059 -0.050 0.000 0.919 133 L HN 0.236 nan 8.230 nan 0.000 0.442 134 E N -0.494 119.686 120.200 -0.034 0.000 2.099 134 E HA -0.180 4.176 4.350 0.011 0.000 0.191 134 E C 2.037 178.623 176.600 -0.022 0.000 0.962 134 E CA 0.487 56.873 56.400 -0.023 0.000 0.826 134 E CB 0.078 29.770 29.700 -0.014 0.000 0.788 134 E HN 0.513 nan 8.360 nan 0.000 0.461 135 K N -0.013 120.374 120.400 -0.022 0.000 2.103 135 K HA -0.087 4.239 4.320 0.011 0.000 0.204 135 K C 1.645 178.228 176.600 -0.029 0.000 1.052 135 K CA 1.118 57.394 56.287 -0.019 0.000 0.945 135 K CB 0.286 32.781 32.500 -0.010 0.000 0.722 135 K HN -0.072 nan 8.250 nan 0.000 0.443 136 E N 0.036 120.208 120.200 -0.047 0.000 2.490 136 E HA 0.046 4.402 4.350 0.011 0.000 0.209 136 E C -0.505 176.057 176.600 -0.064 0.000 0.971 136 E CA 0.173 56.537 56.400 -0.060 0.000 0.988 136 E CB 0.890 30.535 29.700 -0.092 0.000 1.029 136 E HN 0.075 nan 8.360 nan 0.000 0.496 137 K N 0.546 120.910 120.400 -0.059 0.000 3.181 137 K HA -0.151 4.175 4.320 0.011 0.000 0.269 137 K C -0.544 176.011 176.600 -0.075 0.000 1.097 137 K CA 0.437 56.691 56.287 -0.054 0.000 0.783 137 K CB -1.714 30.762 32.500 -0.040 0.000 1.267 137 K HN 0.130 nan 8.250 nan 0.000 0.484 138 I N 0.900 121.411 120.570 -0.099 0.000 2.571 138 I HA 0.122 4.299 4.170 0.011 0.000 0.286 138 I C 0.679 176.722 176.117 -0.123 0.000 1.134 138 I CA -0.459 60.765 61.300 -0.127 0.000 1.052 138 I CB 2.021 39.910 38.000 -0.184 0.000 1.237 138 I HN 0.146 nan 8.210 nan 0.000 0.435 139 T N 3.826 118.316 114.554 -0.106 0.000 2.909 139 T HA 0.747 5.103 4.350 0.011 0.000 0.289 139 T C 0.323 174.997 174.700 -0.044 0.000 1.005 139 T CA -0.589 61.463 62.100 -0.080 0.000 1.084 139 T CB 2.193 71.016 68.868 -0.075 0.000 0.975 139 T HN 0.467 nan 8.240 nan 0.000 0.509 140 V N -0.724 119.179 119.914 -0.019 0.000 3.221 140 V HA 0.951 5.078 4.120 0.011 0.000 0.305 140 V C -0.485 175.591 176.094 -0.029 0.000 1.263 140 V CA -0.927 61.390 62.300 0.030 0.000 1.048 140 V CB 1.657 33.526 31.823 0.077 0.000 1.203 140 V HN 1.009 nan 8.190 nan 0.000 0.476 141 T N 0.379 114.892 114.554 -0.070 0.000 2.971 141 T HA 0.643 4.999 4.350 0.011 0.000 0.304 141 T C -1.113 173.520 174.700 -0.112 0.000 1.038 141 T CA -0.276 61.787 62.100 -0.062 0.000 1.007 141 T CB 1.573 70.422 68.868 -0.031 0.000 1.055 141 T HN 0.751 nan 8.240 nan 0.000 0.451 142 V N 2.449 122.333 119.914 -0.050 0.000 2.459 142 V HA 0.832 4.959 4.120 0.011 0.000 0.295 142 V C 0.597 176.736 176.094 0.075 0.000 1.029 142 V CA -0.590 61.690 62.300 -0.032 0.000 0.874 142 V CB 1.791 33.593 31.823 -0.034 0.000 0.985 142 V HN 1.026 nan 8.190 nan 0.000 0.438 143 G N 4.394 113.281 108.800 0.144 0.000 2.452 143 G HA2 0.806 4.773 3.960 0.011 0.000 0.324 143 G HA3 0.806 4.773 3.960 0.011 0.000 0.324 143 G C -1.160 173.885 174.900 0.241 0.000 1.214 143 G CA -0.512 44.721 45.100 0.221 0.000 0.947 143 G HN 0.604 nan 8.290 nan 0.000 0.478 144 I N 1.315 122.020 120.570 0.225 0.000 2.548 144 I HA 0.499 4.676 4.170 0.011 0.000 0.287 144 I C -0.090 176.176 176.117 0.248 0.000 1.103 144 I CA -0.366 61.088 61.300 0.257 0.000 1.049 144 I CB 2.155 40.326 38.000 0.286 0.000 1.232 144 I HN 0.578 nan 8.210 nan 0.000 0.429 145 S N 3.464 119.341 115.700 0.295 0.000 2.929 145 S HA 0.380 4.857 4.470 0.011 0.000 0.311 145 S C 0.435 175.220 174.600 0.309 0.000 1.213 145 S CA -0.495 57.866 58.200 0.268 0.000 0.908 145 S CB 1.382 64.719 63.200 0.227 0.000 1.287 145 S HN 0.745 nan 8.310 nan 0.000 0.594 146 K N 0.233 120.777 120.400 0.241 0.000 2.211 146 K HA 0.158 4.485 4.320 0.011 0.000 0.201 146 K C 0.006 176.732 176.600 0.210 0.000 1.052 146 K CA 0.712 57.124 56.287 0.208 0.000 0.973 146 K CB -0.429 32.161 32.500 0.151 0.000 0.766 146 K HN 0.448 nan 8.250 nan 0.000 0.466 147 N N 0.386 119.263 118.700 0.295 0.000 2.238 147 N HA 0.178 4.924 4.740 0.011 0.000 0.302 147 N C -0.402 175.286 175.510 0.298 0.000 1.072 147 N CA -1.048 52.197 53.050 0.324 0.000 0.792 147 N CB 1.794 40.598 38.487 0.528 0.000 1.425 147 N HN -0.115 nan 8.380 nan 0.000 0.478 148 K N 0.168 120.674 120.400 0.177 0.000 2.163 148 K HA -0.221 4.106 4.320 0.011 0.000 0.210 148 K C 1.205 177.784 176.600 -0.034 0.000 1.048 148 K CA 1.802 58.062 56.287 -0.045 0.000 0.928 148 K CB -0.594 31.621 32.500 -0.474 0.000 0.716 148 K HN 0.348 nan 8.250 nan 0.000 0.459 149 V N 0.791 120.683 119.914 -0.035 0.000 2.287 149 V HA -0.244 3.883 4.120 0.011 0.000 0.248 149 V C 2.032 177.988 176.094 -0.230 0.000 1.053 149 V CA 1.899 64.049 62.300 -0.250 0.000 1.027 149 V CB -0.512 30.973 31.823 -0.563 0.000 0.646 149 V HN 0.201 nan 8.190 nan 0.000 0.447 150 F N -0.012 119.937 119.950 -0.002 0.000 2.293 150 F HA 0.043 4.577 4.527 0.011 0.000 0.297 150 F C 2.327 178.161 175.800 0.057 0.000 1.089 150 F CA 0.931 58.942 58.000 0.018 0.000 1.377 150 F CB -0.553 38.471 39.000 0.039 0.000 1.051 150 F HN 0.073 nan 8.300 nan 0.000 0.511 151 A N 0.424 123.405 122.820 0.269 0.000 1.845 151 A HA -0.267 4.060 4.320 0.011 0.000 0.215 151 A C 2.208 179.925 177.584 0.223 0.000 1.195 151 A CA 2.034 54.239 52.037 0.279 0.000 0.616 151 A CB -0.842 18.375 19.000 0.362 0.000 0.832 151 A HN 0.326 nan 8.150 nan 0.000 0.443 152 K N -0.195 120.202 120.400 -0.005 0.000 2.034 152 K HA -0.191 4.135 4.320 0.011 0.000 0.214 152 K C 1.848 178.434 176.600 -0.023 0.000 1.051 152 K CA 2.080 58.130 56.287 -0.395 0.000 0.931 152 K CB -0.446 31.632 32.500 -0.704 0.000 0.715 152 K HN 0.512 nan 8.250 nan 0.000 0.446 153 I N 1.051 121.604 120.570 -0.027 0.000 2.163 153 I HA -0.318 3.858 4.170 0.011 0.000 0.243 153 I C 2.571 178.744 176.117 0.093 0.000 1.085 153 I CA 1.218 62.527 61.300 0.014 0.000 1.347 153 I CB -0.619 37.368 38.000 -0.022 0.000 1.044 153 I HN 0.350 nan 8.210 nan 0.000 0.408 154 A N 1.185 124.091 122.820 0.143 0.000 1.852 154 A HA -0.313 4.013 4.320 0.011 0.000 0.217 154 A C 2.586 180.252 177.584 0.137 0.000 1.215 154 A CA 2.665 54.787 52.037 0.142 0.000 0.641 154 A CB -1.273 17.826 19.000 0.164 0.000 0.838 154 A HN 0.456 nan 8.150 nan 0.000 0.450 155 A N -0.879 122.055 122.820 0.189 0.000 1.948 155 A HA -0.256 4.070 4.320 0.011 0.000 0.220 155 A C 1.829 179.500 177.584 0.146 0.000 1.177 155 A CA 2.242 54.384 52.037 0.176 0.000 0.636 155 A CB -0.803 18.348 19.000 0.251 0.000 0.815 155 A HN 0.534 nan 8.150 nan 0.000 0.449 156 D N -0.523 119.966 120.400 0.150 0.000 2.133 156 D HA -0.167 4.480 4.640 0.011 0.000 0.195 156 D C 2.025 178.374 176.300 0.083 0.000 0.997 156 D CA 1.680 55.744 54.000 0.106 0.000 0.840 156 D CB -0.241 40.599 40.800 0.066 0.000 0.947 156 D HN 0.558 nan 8.370 nan 0.000 0.452 157 M N 0.434 120.079 119.600 0.074 0.000 2.101 157 M HA -0.064 4.423 4.480 0.011 0.000 0.259 157 M C 1.466 177.804 176.300 0.063 0.000 1.083 157 M CA 1.208 56.544 55.300 0.060 0.000 1.114 157 M CB -0.363 32.268 32.600 0.052 0.000 1.281 157 M HN -0.133 nan 8.290 nan 0.000 0.422 158 A N 2.179 125.038 122.820 0.065 0.000 3.179 158 A HA 0.051 4.378 4.320 0.011 0.000 0.268 158 A C -0.083 177.536 177.584 0.058 0.000 2.022 158 A CA 0.844 52.916 52.037 0.059 0.000 1.504 158 A CB -1.173 17.867 19.000 0.068 0.000 0.897 158 A HN 0.382 nan 8.150 nan 0.000 0.600 159 K N 0.930 121.369 120.400 0.064 0.000 2.508 159 K HA 0.533 4.860 4.320 0.011 0.000 0.260 159 K C -2.744 173.900 176.600 0.074 0.000 0.949 159 K CA -1.582 54.751 56.287 0.076 0.000 0.834 159 K CB 2.448 35.019 32.500 0.118 0.000 1.365 159 K HN 0.324 nan 8.250 nan 0.000 0.437 160 P HA 0.100 nan 4.420 nan 0.000 0.284 160 P C -0.786 176.484 177.300 -0.049 0.000 1.292 160 P CA -0.380 62.714 63.100 -0.010 0.000 0.800 160 P CB 0.396 31.967 31.700 -0.215 0.000 1.188 161 N N -0.493 118.185 118.700 -0.037 0.000 2.620 161 N HA -0.146 4.601 4.740 0.011 0.000 0.293 161 N C -0.409 175.090 175.510 -0.020 0.000 1.178 161 N CA 1.533 54.560 53.050 -0.039 0.000 0.750 161 N CB -1.279 37.173 38.487 -0.059 0.000 0.949 161 N HN 0.891 nan 8.380 nan 0.000 0.555 162 G N 1.502 110.300 108.800 -0.002 0.000 2.579 162 G HA2 0.556 4.522 3.960 0.011 0.000 0.292 162 G HA3 0.556 4.522 3.960 0.011 0.000 0.292 162 G C -1.356 173.568 174.900 0.041 0.000 1.484 162 G CA -0.702 44.411 45.100 0.023 0.000 0.813 162 G HN 0.408 nan 8.290 nan 0.000 0.515 163 I N 0.329 120.951 120.570 0.086 0.000 2.498 163 I HA 0.801 4.978 4.170 0.011 0.000 0.290 163 I C -0.821 175.427 176.117 0.218 0.000 1.032 163 I CA -0.966 60.416 61.300 0.137 0.000 1.073 163 I CB 1.812 39.875 38.000 0.104 0.000 1.251 163 I HN 0.544 nan 8.210 nan 0.000 0.426 164 K N 6.842 127.351 120.400 0.181 0.000 2.501 164 K HA 0.656 4.982 4.320 0.011 0.000 0.252 164 K C -2.251 174.420 176.600 0.119 0.000 0.934 164 K CA -0.595 55.767 56.287 0.125 0.000 0.797 164 K CB 2.342 34.889 32.500 0.079 0.000 1.270 164 K HN 0.441 nan 8.250 nan 0.000 0.431 165 V N 5.109 125.047 119.914 0.040 0.000 2.628 165 V HA 0.487 4.614 4.120 0.011 0.000 0.306 165 V C -0.295 175.726 176.094 -0.122 0.000 1.045 165 V CA -0.833 61.464 62.300 -0.004 0.000 0.905 165 V CB 1.740 33.555 31.823 -0.013 0.000 0.997 165 V HN 0.678 nan 8.190 nan 0.000 0.436 166 I N 3.579 124.062 120.570 -0.144 0.000 2.442 166 I HA 0.300 4.476 4.170 0.011 0.000 0.279 166 I C -0.011 175.883 176.117 -0.371 0.000 1.081 166 I CA -0.776 60.412 61.300 -0.187 0.000 1.197 166 I CB 0.636 38.594 38.000 -0.070 0.000 1.394 166 I HN 0.714 nan 8.210 nan 0.000 0.488 167 D N 2.476 122.569 120.400 -0.511 0.000 2.341 167 D HA -0.123 4.524 4.640 0.011 0.000 0.233 167 D C 0.512 176.621 176.300 -0.318 0.000 1.270 167 D CA 0.023 53.639 54.000 -0.639 0.000 0.883 167 D CB 0.706 41.271 40.800 -0.391 0.000 1.207 167 D HN 0.384 nan 8.370 nan 0.000 0.471 168 D N -0.958 119.353 120.400 -0.148 0.000 2.309 168 D HA -0.118 4.529 4.640 0.011 0.000 0.212 168 D C 1.705 177.933 176.300 -0.120 0.000 0.968 168 D CA 1.521 55.471 54.000 -0.084 0.000 0.882 168 D CB -0.152 40.657 40.800 0.016 0.000 0.918 168 D HN 0.734 nan 8.370 nan 0.000 0.503 169 E N 1.026 121.156 120.200 -0.116 0.000 2.033 169 E HA -0.162 4.195 4.350 0.011 0.000 0.189 169 E C 1.825 178.354 176.600 -0.118 0.000 0.979 169 E CA 0.982 57.322 56.400 -0.099 0.000 0.802 169 E CB -0.568 29.085 29.700 -0.079 0.000 0.763 169 E HN 0.213 nan 8.360 nan 0.000 0.449 170 E N 0.352 120.469 120.200 -0.139 0.000 2.267 170 E HA -0.140 4.216 4.350 0.011 0.000 0.197 170 E C 1.853 178.358 176.600 -0.159 0.000 0.998 170 E CA 1.027 57.352 56.400 -0.125 0.000 0.830 170 E CB 0.031 29.659 29.700 -0.121 0.000 0.751 170 E HN 0.207 nan 8.360 nan 0.000 0.491 171 V N 1.301 121.053 119.914 -0.270 0.000 2.332 171 V HA -0.295 3.832 4.120 0.011 0.000 0.248 171 V C 2.153 178.111 176.094 -0.227 0.000 1.055 171 V CA 1.776 63.794 62.300 -0.470 0.000 1.038 171 V CB -0.376 31.067 31.823 -0.633 0.000 0.651 171 V HN 0.244 nan 8.190 nan 0.000 0.450 172 K N 0.105 120.420 120.400 -0.142 0.000 2.103 172 K HA -0.112 4.214 4.320 0.011 0.000 0.204 172 K C 2.165 178.742 176.600 -0.038 0.000 1.052 172 K CA 1.083 57.328 56.287 -0.069 0.000 0.945 172 K CB -0.502 31.962 32.500 -0.060 0.000 0.722 172 K HN 0.398 nan 8.250 nan 0.000 0.443 173 R N 1.097 121.569 120.500 -0.047 0.000 2.152 173 R HA -0.034 4.312 4.340 0.011 0.000 0.232 173 R C 2.001 178.301 176.300 -0.000 0.000 1.117 173 R CA 0.932 57.017 56.100 -0.026 0.000 0.981 173 R CB -0.027 30.253 30.300 -0.034 0.000 0.870 173 R HN 0.125 nan 8.270 nan 0.000 0.451 174 L N -0.189 121.044 121.223 0.017 0.000 2.354 174 L HA 0.097 4.443 4.340 0.011 0.000 0.212 174 L C 1.920 178.859 176.870 0.114 0.000 1.091 174 L CA 0.200 55.091 54.840 0.085 0.000 0.828 174 L CB 0.102 42.267 42.059 0.178 0.000 0.973 174 L HN 0.155 nan 8.230 nan 0.000 0.461 175 I N -0.284 120.347 120.570 0.103 0.000 3.176 175 I HA -0.163 4.014 4.170 0.011 0.000 0.275 175 I C 2.440 178.580 176.117 0.038 0.000 1.298 175 I CA 0.548 61.908 61.300 0.099 0.000 1.445 175 I CB -0.106 37.944 38.000 0.083 0.000 1.075 175 I HN 0.221 nan 8.210 nan 0.000 0.482 176 R N 1.103 121.618 120.500 0.026 0.000 2.064 176 R HA 0.068 4.415 4.340 0.011 0.000 0.210 176 R C 1.935 178.239 176.300 0.006 0.000 1.221 176 R CA 1.019 57.124 56.100 0.008 0.000 1.055 176 R CB -0.021 30.279 30.300 -0.000 0.000 0.946 176 R HN 0.156 nan 8.270 nan 0.000 0.459 177 E N 0.384 120.590 120.200 0.010 0.000 2.140 177 E HA 0.002 4.359 4.350 0.011 0.000 0.191 177 E C -0.151 176.454 176.600 0.008 0.000 0.973 177 E CA -0.067 56.337 56.400 0.006 0.000 0.829 177 E CB -0.032 29.671 29.700 0.004 0.000 0.781 177 E HN 0.057 nan 8.360 nan 0.000 0.466 178 L N 3.127 124.363 121.223 0.021 0.000 2.628 178 L HA -0.034 4.312 4.340 0.011 0.000 0.274 178 L C -0.027 176.838 176.870 -0.007 0.000 1.209 178 L CA 0.300 55.148 54.840 0.014 0.000 0.930 178 L CB 0.019 42.096 42.059 0.031 0.000 1.183 178 L HN -0.122 nan 8.230 nan 0.000 0.492 179 D N 3.414 123.806 120.400 -0.013 0.000 2.370 179 D HA -0.094 4.553 4.640 0.011 0.000 0.235 179 D C 1.129 177.409 176.300 -0.035 0.000 1.228 179 D CA 0.563 54.550 54.000 -0.021 0.000 0.884 179 D CB 0.556 41.344 40.800 -0.019 0.000 1.201 179 D HN 0.668 nan 8.370 nan 0.000 0.456 180 I N 0.961 121.508 120.570 -0.039 0.000 3.228 180 I HA 0.046 4.222 4.170 0.011 0.000 0.279 180 I C 1.613 177.698 176.117 -0.053 0.000 1.221 180 I CA 0.347 61.615 61.300 -0.054 0.000 1.458 180 I CB 0.080 38.048 38.000 -0.053 0.000 1.105 180 I HN 0.469 nan 8.210 nan 0.000 0.445 181 A N -0.664 122.131 122.820 -0.041 0.000 2.251 181 A HA -0.004 4.323 4.320 0.011 0.000 0.209 181 A C 0.875 178.436 177.584 -0.038 0.000 1.187 181 A CA 0.527 52.541 52.037 -0.037 0.000 0.823 181 A CB -0.229 18.753 19.000 -0.029 0.000 0.846 181 A HN 0.291 nan 8.150 nan 0.000 0.486 182 D N 0.341 120.716 120.400 -0.043 0.000 2.587 182 D HA 0.275 4.921 4.640 0.011 0.000 0.233 182 D C -0.481 175.780 176.300 -0.065 0.000 1.213 182 D CA 0.332 54.306 54.000 -0.042 0.000 0.827 182 D CB 0.693 41.474 40.800 -0.030 0.000 1.006 182 D HN 0.113 nan 8.370 nan 0.000 0.490 183 V N 1.192 121.062 119.914 -0.074 0.000 2.715 183 V HA 0.345 4.471 4.120 0.011 0.000 0.310 183 V C -2.224 173.826 176.094 -0.073 0.000 1.054 183 V CA -2.039 60.198 62.300 -0.104 0.000 0.928 183 V CB 2.258 34.007 31.823 -0.122 0.000 1.007 183 V HN -0.110 nan 8.190 nan 0.000 0.437 184 P HA 0.302 nan 4.420 nan 0.000 0.271 184 P C 0.550 177.824 177.300 -0.044 0.000 1.220 184 P CA 0.921 63.976 63.100 -0.074 0.000 0.768 184 P CB 0.613 32.246 31.700 -0.112 0.000 0.848 185 G N 3.295 112.054 108.800 -0.068 0.000 2.248 185 G HA2 -0.173 3.794 3.960 0.011 0.000 0.263 185 G HA3 -0.173 3.794 3.960 0.011 0.000 0.263 185 G C 0.048 174.930 174.900 -0.030 0.000 1.082 185 G CA -0.513 44.542 45.100 -0.076 0.000 0.863 185 G HN 0.506 nan 8.290 nan 0.000 0.495 186 I N 0.726 121.278 120.570 -0.029 0.000 2.831 186 I HA 0.245 4.422 4.170 0.011 0.000 0.326 186 I C 1.278 177.377 176.117 -0.029 0.000 1.449 186 I CA -0.275 61.011 61.300 -0.023 0.000 0.809 186 I CB 0.184 38.171 38.000 -0.021 0.000 2.112 186 I HN 0.318 nan 8.210 nan 0.000 0.584 187 G N 1.958 110.740 108.800 -0.031 0.000 2.690 187 G HA2 0.021 3.988 3.960 0.011 0.000 0.239 187 G HA3 0.021 3.988 3.960 0.011 0.000 0.239 187 G C 1.176 176.061 174.900 -0.025 0.000 1.233 187 G CA -0.150 44.933 45.100 -0.029 0.000 0.847 187 G HN 0.532 nan 8.290 nan 0.000 0.588 188 N N 0.727 119.413 118.700 -0.023 0.000 2.089 188 N HA -0.267 4.480 4.740 0.011 0.000 0.198 188 N C 2.097 177.595 175.510 -0.020 0.000 1.017 188 N CA 1.942 54.979 53.050 -0.021 0.000 0.880 188 N CB -0.420 38.056 38.487 -0.018 0.000 1.042 188 N HN 0.608 nan 8.380 nan 0.000 0.446 189 I N 1.187 121.745 120.570 -0.020 0.000 2.052 189 I HA -0.292 3.884 4.170 0.011 0.000 0.235 189 I C 2.325 178.429 176.117 -0.021 0.000 1.046 189 I CA 1.840 63.128 61.300 -0.020 0.000 1.308 189 I CB -0.911 37.077 38.000 -0.020 0.000 1.031 189 I HN 0.145 nan 8.210 nan 0.000 0.395 190 T N 0.642 115.183 114.554 -0.023 0.000 2.803 190 T HA -0.188 4.169 4.350 0.011 0.000 0.269 190 T C 1.912 176.597 174.700 -0.026 0.000 1.052 190 T CA 1.425 63.510 62.100 -0.025 0.000 1.136 190 T CB -0.324 68.529 68.868 -0.024 0.000 0.864 190 T HN 0.520 nan 8.240 nan 0.000 0.467 191 A N 1.389 124.194 122.820 -0.025 0.000 1.877 191 A HA -0.119 4.208 4.320 0.011 0.000 0.216 191 A C 2.175 179.744 177.584 -0.024 0.000 1.186 191 A CA 1.615 53.637 52.037 -0.026 0.000 0.620 191 A CB -0.555 18.430 19.000 -0.025 0.000 0.822 191 A HN 0.540 nan 8.150 nan 0.000 0.443 192 E N -0.238 119.949 120.200 -0.021 0.000 2.118 192 E HA -0.212 4.145 4.350 0.011 0.000 0.195 192 E C 2.054 178.642 176.600 -0.020 0.000 0.992 192 E CA 1.413 57.802 56.400 -0.019 0.000 0.804 192 E CB -0.103 29.587 29.700 -0.017 0.000 0.741 192 E HN 0.596 nan 8.360 nan 0.000 0.458 193 K N 0.422 120.808 120.400 -0.022 0.000 1.985 193 K HA -0.117 4.209 4.320 0.011 0.000 0.210 193 K C 2.240 178.823 176.600 -0.027 0.000 1.047 193 K CA 1.070 57.343 56.287 -0.024 0.000 0.932 193 K CB -0.202 32.282 32.500 -0.027 0.000 0.716 193 K HN 0.101 nan 8.250 nan 0.000 0.439 194 L N 1.274 122.478 121.223 -0.031 0.000 2.043 194 L HA -0.262 4.085 4.340 0.011 0.000 0.212 194 L C 2.444 179.296 176.870 -0.029 0.000 1.075 194 L CA 1.170 55.989 54.840 -0.035 0.000 0.752 194 L CB -0.686 41.350 42.059 -0.038 0.000 0.891 194 L HN 0.175 nan 8.230 nan 0.000 0.432 195 K N 1.145 121.530 120.400 -0.025 0.000 2.001 195 K HA -0.231 4.095 4.320 0.011 0.000 0.223 195 K C 2.012 178.601 176.600 -0.019 0.000 1.055 195 K CA 1.822 58.096 56.287 -0.021 0.000 0.965 195 K CB -0.524 31.965 32.500 -0.018 0.000 0.730 195 K HN 0.360 nan 8.250 nan 0.000 0.449 196 K N 0.662 121.051 120.400 -0.018 0.000 2.074 196 K HA -0.096 4.231 4.320 0.011 0.000 0.209 196 K C 1.920 178.510 176.600 -0.018 0.000 1.048 196 K CA 0.869 57.146 56.287 -0.016 0.000 0.926 196 K CB -0.163 32.327 32.500 -0.015 0.000 0.713 196 K HN 0.072 nan 8.250 nan 0.000 0.444 197 L N 0.603 121.813 121.223 -0.022 0.000 2.633 197 L HA -0.028 4.319 4.340 0.011 0.000 0.235 197 L C 0.713 177.569 176.870 -0.023 0.000 1.163 197 L CA 1.061 55.886 54.840 -0.025 0.000 0.859 197 L CB -1.479 40.559 42.059 -0.034 0.000 0.973 197 L HN 0.544 nan 8.230 nan 0.000 0.451 198 G N 1.525 110.313 108.800 -0.020 0.000 2.333 198 G HA2 -0.286 3.680 3.960 0.011 0.000 0.296 198 G HA3 -0.286 3.680 3.960 0.011 0.000 0.296 198 G C -0.024 174.863 174.900 -0.021 0.000 1.059 198 G CA 0.061 45.151 45.100 -0.018 0.000 1.050 198 G HN 0.380 nan 8.290 nan 0.000 0.508 199 I N 0.029 120.584 120.570 -0.025 0.000 2.468 199 I HA 0.305 4.481 4.170 0.011 0.000 0.285 199 I C 0.336 176.436 176.117 -0.029 0.000 1.039 199 I CA -0.992 60.290 61.300 -0.030 0.000 1.074 199 I CB 1.631 39.608 38.000 -0.039 0.000 1.228 199 I HN 0.082 nan 8.210 nan 0.000 0.436 200 N N 3.928 122.613 118.700 -0.026 0.000 2.397 200 N HA 0.181 4.928 4.740 0.011 0.000 0.190 200 N C -0.001 175.493 175.510 -0.027 0.000 1.099 200 N CA 0.317 53.352 53.050 -0.024 0.000 0.876 200 N CB 0.919 39.394 38.487 -0.019 0.000 1.143 200 N HN 0.448 nan 8.380 nan 0.000 0.468 201 K N 0.493 120.876 120.400 -0.028 0.000 2.395 201 K HA 0.346 4.673 4.320 0.011 0.000 0.245 201 K C 1.190 177.768 176.600 -0.037 0.000 1.017 201 K CA -0.713 55.558 56.287 -0.028 0.000 0.852 201 K CB 1.389 33.878 32.500 -0.017 0.000 1.311 201 K HN -0.181 nan 8.250 nan 0.000 0.452 202 L N 0.851 122.049 121.223 -0.041 0.000 2.010 202 L HA -0.262 4.085 4.340 0.011 0.000 0.219 202 L C 2.326 179.172 176.870 -0.040 0.000 1.077 202 L CA 1.540 56.347 54.840 -0.055 0.000 0.773 202 L CB -0.363 41.672 42.059 -0.040 0.000 0.892 202 L HN 0.469 nan 8.230 nan 0.000 0.436 203 V N -0.078 119.823 119.914 -0.021 0.000 2.469 203 V HA -0.325 3.801 4.120 0.011 0.000 0.251 203 V C 1.765 177.848 176.094 -0.019 0.000 1.064 203 V CA 2.378 64.670 62.300 -0.014 0.000 1.066 203 V CB -0.409 31.410 31.823 -0.007 0.000 0.667 203 V HN 0.519 nan 8.190 nan 0.000 0.461 204 D N 0.080 120.466 120.400 -0.023 0.000 2.271 204 D HA -0.157 4.490 4.640 0.011 0.000 0.207 204 D C 2.294 178.577 176.300 -0.029 0.000 0.983 204 D CA 1.801 55.786 54.000 -0.024 0.000 0.878 204 D CB -0.277 40.507 40.800 -0.026 0.000 0.920 204 D HN 0.749 nan 8.370 nan 0.000 0.479 205 T N -1.548 112.982 114.554 -0.039 0.000 2.851 205 T HA -0.042 4.315 4.350 0.011 0.000 0.262 205 T C 2.163 176.845 174.700 -0.030 0.000 1.043 205 T CA 0.321 62.391 62.100 -0.050 0.000 1.140 205 T CB -0.665 68.161 68.868 -0.071 0.000 0.872 205 T HN 0.135 nan 8.240 nan 0.000 0.446 206 L N 2.336 123.549 121.223 -0.017 0.000 2.197 206 L HA -0.051 4.295 4.340 0.011 0.000 0.215 206 L C 1.706 178.582 176.870 0.010 0.000 1.095 206 L CA 1.300 56.142 54.840 0.003 0.000 0.764 206 L CB -0.784 41.277 42.059 0.004 0.000 0.897 206 L HN 0.477 nan 8.230 nan 0.000 0.436 207 S N -0.506 115.195 115.700 0.001 0.000 2.514 207 S HA 0.637 5.114 4.470 0.011 0.000 0.179 207 S C -0.337 174.264 174.600 0.003 0.000 1.409 207 S CA -0.585 57.618 58.200 0.005 0.000 1.138 207 S CB 0.014 63.214 63.200 0.001 0.000 1.217 207 S HN 0.175 nan 8.310 nan 0.000 0.493 208 I N 0.518 121.094 120.570 0.010 0.000 2.753 208 I HA 0.188 4.365 4.170 0.011 0.000 0.291 208 I C -0.490 175.647 176.117 0.033 0.000 1.425 208 I CA -0.401 60.903 61.300 0.007 0.000 1.039 208 I CB 2.312 40.300 38.000 -0.021 0.000 1.349 208 I HN 0.356 nan 8.210 nan 0.000 0.430 209 E N 5.761 125.986 120.200 0.042 0.000 2.026 209 E HA -0.058 4.298 4.350 0.011 0.000 0.249 209 E C 0.913 177.589 176.600 0.126 0.000 1.273 209 E CA 0.388 56.836 56.400 0.081 0.000 0.991 209 E CB 0.112 29.848 29.700 0.060 0.000 1.076 209 E HN 0.498 nan 8.360 nan 0.000 0.438 210 F N 4.313 124.265 119.950 0.003 0.000 2.098 210 F HA -0.465 4.069 4.527 0.011 0.000 0.285 210 F C 1.644 177.447 175.800 0.006 0.000 1.096 210 F CA 2.439 60.442 58.000 0.005 0.000 1.301 210 F CB 0.073 39.077 39.000 0.007 0.000 0.934 210 F HN 0.487 nan 8.300 nan 0.000 0.508 211 D N -0.127 120.585 120.400 0.520 0.000 2.254 211 D HA -0.274 4.373 4.640 0.011 0.000 0.201 211 D C 2.052 178.436 176.300 0.140 0.000 0.998 211 D CA 1.902 56.105 54.000 0.338 0.000 0.885 211 D CB -0.397 40.514 40.800 0.185 0.000 0.915 211 D HN 0.479 nan 8.370 nan 0.000 0.460 212 K N 0.039 120.478 120.400 0.065 0.000 2.211 212 K HA -0.043 4.283 4.320 0.011 0.000 0.201 212 K C 2.158 178.732 176.600 -0.043 0.000 1.052 212 K CA -0.036 56.259 56.287 0.012 0.000 0.973 212 K CB 0.049 32.553 32.500 0.006 0.000 0.766 212 K HN -0.037 nan 8.250 nan 0.000 0.466 213 L N 1.894 123.047 121.223 -0.116 0.000 2.093 213 L HA -0.135 4.212 4.340 0.011 0.000 0.208 213 L C 2.189 178.917 176.870 -0.236 0.000 1.085 213 L CA 1.719 56.428 54.840 -0.218 0.000 0.755 213 L CB -0.325 41.508 42.059 -0.375 0.000 0.904 213 L HN 0.067 nan 8.230 nan 0.000 0.435 214 K N -0.784 119.480 120.400 -0.227 0.000 1.973 214 K HA -0.138 4.189 4.320 0.011 0.000 0.212 214 K C 1.963 178.560 176.600 -0.006 0.000 1.047 214 K CA 1.572 57.819 56.287 -0.066 0.000 0.937 214 K CB -0.813 31.832 32.500 0.241 0.000 0.721 214 K HN 0.416 nan 8.250 nan 0.000 0.440 215 G N 0.914 109.727 108.800 0.023 0.000 2.470 215 G HA2 -0.255 3.712 3.960 0.011 0.000 0.220 215 G HA3 -0.255 3.712 3.960 0.011 0.000 0.220 215 G C 1.314 176.210 174.900 -0.006 0.000 1.121 215 G CA 0.947 46.057 45.100 0.017 0.000 0.766 215 G HN 0.310 nan 8.290 nan 0.000 0.553 216 M N 1.086 120.670 119.600 -0.026 0.000 2.074 216 M HA 0.129 4.616 4.480 0.011 0.000 0.258 216 M C 2.385 178.664 176.300 -0.036 0.000 1.083 216 M CA 1.613 56.893 55.300 -0.033 0.000 1.128 216 M CB -0.393 32.179 32.600 -0.046 0.000 1.301 216 M HN 0.341 nan 8.290 nan 0.000 0.417 217 I N -3.452 117.086 120.570 -0.053 0.000 3.081 217 I HA 0.433 4.610 4.170 0.011 0.000 0.274 217 I C 0.537 176.635 176.117 -0.032 0.000 1.178 217 I CA 0.426 61.699 61.300 -0.044 0.000 1.460 217 I CB -0.205 37.762 38.000 -0.055 0.000 1.137 217 I HN 0.421 nan 8.210 nan 0.000 0.443 218 G N 2.804 111.584 108.800 -0.033 0.000 3.152 218 G HA2 -0.140 3.827 3.960 0.011 0.000 0.666 218 G HA3 -0.140 3.827 3.960 0.011 0.000 0.666 218 G C 0.221 175.122 174.900 0.003 0.000 1.205 218 G CA 0.057 45.153 45.100 -0.006 0.000 1.178 218 G HN 0.342 nan 8.290 nan 0.000 0.510 219 E N 0.660 120.882 120.200 0.038 0.000 2.435 219 E HA -0.434 3.922 4.350 0.011 0.000 0.242 219 E C 2.477 179.141 176.600 0.106 0.000 1.125 219 E CA 3.162 59.630 56.400 0.113 0.000 1.067 219 E CB -0.169 29.657 29.700 0.210 0.000 0.903 219 E HN 1.382 nan 8.360 nan 0.000 0.466 220 A N 1.067 123.932 122.820 0.076 0.000 1.845 220 A HA -0.203 4.123 4.320 0.011 0.000 0.215 220 A C 2.087 179.720 177.584 0.083 0.000 1.195 220 A CA 2.064 54.144 52.037 0.073 0.000 0.616 220 A CB -0.403 18.617 19.000 0.032 0.000 0.832 220 A HN 0.132 nan 8.150 nan 0.000 0.443 221 K N -0.004 120.424 120.400 0.047 0.000 2.097 221 K HA -0.073 4.253 4.320 0.011 0.000 0.206 221 K C 2.236 178.878 176.600 0.070 0.000 1.049 221 K CA 1.317 57.655 56.287 0.085 0.000 0.933 221 K CB -0.900 31.618 32.500 0.030 0.000 0.717 221 K HN 0.476 nan 8.250 nan 0.000 0.442 222 A N 1.929 124.731 122.820 -0.030 0.000 1.883 222 A HA -0.200 4.126 4.320 0.011 0.000 0.217 222 A C 2.105 179.636 177.584 -0.089 0.000 1.186 222 A CA 1.767 53.697 52.037 -0.179 0.000 0.624 222 A CB -0.317 18.430 19.000 -0.421 0.000 0.822 222 A HN 0.290 nan 8.150 nan 0.000 0.444 223 K N -2.003 118.446 120.400 0.082 0.000 2.155 223 K HA -0.079 4.248 4.320 0.011 0.000 0.203 223 K C 1.961 178.664 176.600 0.173 0.000 1.052 223 K CA 1.343 57.741 56.287 0.185 0.000 0.948 223 K CB -0.281 32.359 32.500 0.234 0.000 0.728 223 K HN 0.636 nan 8.250 nan 0.000 0.448 224 Y N 1.789 122.115 120.300 0.043 0.000 2.242 224 Y HA -0.120 4.437 4.550 0.011 0.000 0.291 224 Y C 1.657 177.552 175.900 -0.009 0.000 1.137 224 Y CA 1.163 59.286 58.100 0.039 0.000 1.181 224 Y CB -0.186 38.268 38.460 -0.010 0.000 0.989 224 Y HN -0.100 nan 8.280 nan 0.000 0.527 225 L N -0.497 120.613 121.223 -0.188 0.000 2.072 225 L HA -0.181 4.166 4.340 0.011 0.000 0.205 225 L C 2.419 179.178 176.870 -0.184 0.000 1.079 225 L CA 1.237 55.895 54.840 -0.302 0.000 0.752 225 L CB -0.525 41.435 42.059 -0.164 0.000 0.906 225 L HN 0.253 nan 8.230 nan 0.000 0.436 226 I N -0.021 120.502 120.570 -0.078 0.000 2.113 226 I HA -0.306 3.871 4.170 0.011 0.000 0.238 226 I C 2.815 178.937 176.117 0.009 0.000 1.070 226 I CA 1.712 63.003 61.300 -0.015 0.000 1.332 226 I CB -0.451 37.580 38.000 0.051 0.000 1.044 226 I HN 0.332 nan 8.210 nan 0.000 0.402 227 S N 0.918 116.647 115.700 0.048 0.000 2.440 227 S HA -0.215 4.262 4.470 0.011 0.000 0.240 227 S C 1.967 176.629 174.600 0.104 0.000 1.014 227 S CA 1.226 59.482 58.200 0.094 0.000 0.980 227 S CB -0.781 62.517 63.200 0.163 0.000 0.775 227 S HN 0.466 nan 8.310 nan 0.000 0.499 228 L N 0.358 121.575 121.223 -0.010 0.000 2.202 228 L HA 0.266 4.612 4.340 0.011 0.000 0.205 228 L C 2.732 179.624 176.870 0.036 0.000 1.083 228 L CA 0.896 55.716 54.840 -0.034 0.000 0.790 228 L CB -0.470 41.337 42.059 -0.420 0.000 0.942 228 L HN 0.450 nan 8.230 nan 0.000 0.452 229 A N -0.361 122.451 122.820 -0.014 0.000 2.167 229 A HA -0.043 4.283 4.320 0.011 0.000 0.214 229 A C 1.666 179.272 177.584 0.037 0.000 1.151 229 A CA 0.566 52.612 52.037 0.015 0.000 0.735 229 A CB -0.307 18.682 19.000 -0.018 0.000 0.802 229 A HN 0.386 nan 8.150 nan 0.000 0.467 230 R N -0.113 120.416 120.500 0.047 0.000 2.694 230 R HA 0.109 4.455 4.340 0.011 0.000 0.334 230 R C -0.285 176.047 176.300 0.054 0.000 1.143 230 R CA -0.028 56.098 56.100 0.044 0.000 1.073 230 R CB -0.036 30.290 30.300 0.042 0.000 1.366 230 R HN 0.296 nan 8.270 nan 0.000 0.577 231 D N 2.039 122.484 120.400 0.073 0.000 2.739 231 D HA -0.213 4.434 4.640 0.011 0.000 0.230 231 D C -0.146 176.200 176.300 0.077 0.000 1.167 231 D CA 1.201 55.245 54.000 0.073 0.000 0.640 231 D CB -0.192 40.615 40.800 0.013 0.000 1.045 231 D HN 0.493 nan 8.370 nan 0.000 0.421 232 E N -0.724 119.536 120.200 0.099 0.000 2.758 232 E HA -0.014 4.343 4.350 0.011 0.000 0.215 232 E C 0.056 176.704 176.600 0.080 0.000 0.985 232 E CA -0.521 55.921 56.400 0.070 0.000 1.102 232 E CB 0.487 30.216 29.700 0.048 0.000 1.042 232 E HN 0.393 nan 8.360 nan 0.000 0.480 233 Y N 1.127 121.464 120.300 0.061 0.000 2.346 233 Y HA 0.188 4.745 4.550 0.011 0.000 0.330 233 Y C 0.395 176.339 175.900 0.074 0.000 1.178 233 Y CA 0.422 58.561 58.100 0.065 0.000 1.331 233 Y CB 0.571 39.065 38.460 0.056 0.000 1.253 233 Y HN -0.167 nan 8.280 nan 0.000 0.529 234 N N 2.009 120.095 118.700 -1.023 0.000 2.170 234 N HA 0.011 4.758 4.740 0.011 0.000 0.230 234 N C -1.675 173.515 175.510 -0.532 0.000 1.402 234 N CA -0.119 52.561 53.050 -0.616 0.000 0.830 234 N CB 0.105 38.456 38.487 -0.227 0.000 1.259 234 N HN 0.545 nan 8.380 nan 0.000 0.532 235 E N 1.932 121.689 120.200 -0.738 0.000 2.529 235 E HA 0.052 4.409 4.350 0.011 0.000 0.259 235 E C -1.982 174.516 176.600 -0.170 0.000 0.966 235 E CA -0.717 55.508 56.400 -0.290 0.000 0.937 235 E CB 0.220 29.841 29.700 -0.132 0.000 0.923 235 E HN 0.343 nan 8.360 nan 0.000 0.468 236 P HA 0.173 nan 4.420 nan 0.000 0.275 236 P C -0.119 177.156 177.300 -0.042 0.000 1.266 236 P CA -0.512 62.555 63.100 -0.055 0.000 0.793 236 P CB 0.660 32.337 31.700 -0.037 0.000 1.074 237 I N 0.744 121.306 120.570 -0.013 0.000 2.363 237 I HA 0.219 4.396 4.170 0.011 0.000 0.292 237 I C 1.279 177.410 176.117 0.022 0.000 1.075 237 I CA 0.299 61.605 61.300 0.010 0.000 1.333 237 I CB -0.378 37.658 38.000 0.060 0.000 1.415 237 I HN 0.237 nan 8.210 nan 0.000 0.502 238 R N 4.780 125.292 120.500 0.020 0.000 2.637 238 R HA 0.512 4.859 4.340 0.011 0.000 0.291 238 R C -0.690 175.634 176.300 0.039 0.000 0.963 238 R CA -0.595 55.519 56.100 0.024 0.000 0.901 238 R CB 1.397 31.704 30.300 0.011 0.000 1.160 238 R HN 0.653 nan 8.270 nan 0.000 0.457 239 T N 2.204 116.781 114.554 0.038 0.000 2.751 239 T HA 0.247 4.604 4.350 0.011 0.000 0.290 239 T C 0.242 174.963 174.700 0.035 0.000 0.919 239 T CA -0.504 61.621 62.100 0.042 0.000 1.136 239 T CB 0.204 69.093 68.868 0.035 0.000 0.875 239 T HN 0.478 nan 8.240 nan 0.000 0.532 240 R N 1.933 122.458 120.500 0.041 0.000 2.390 240 R HA 0.508 4.855 4.340 0.011 0.000 0.291 240 R C 0.176 176.492 176.300 0.027 0.000 1.070 240 R CA -0.858 55.263 56.100 0.035 0.000 1.014 240 R CB 0.824 31.149 30.300 0.042 0.000 1.007 240 R HN 0.676 nan 8.270 nan 0.000 0.466 241 V N 0.390 120.317 119.914 0.021 0.000 2.532 241 V HA 0.430 4.557 4.120 0.011 0.000 0.295 241 V C 0.426 176.524 176.094 0.007 0.000 1.041 241 V CA -1.353 60.950 62.300 0.005 0.000 0.926 241 V CB 1.538 33.362 31.823 0.001 0.000 0.992 241 V HN 0.569 nan 8.190 nan 0.000 0.457 242 R N 2.958 123.441 120.500 -0.028 0.000 2.458 242 R HA 0.183 4.530 4.340 0.011 0.000 0.303 242 R C 0.782 177.098 176.300 0.026 0.000 1.013 242 R CA 0.386 56.475 56.100 -0.019 0.000 1.026 242 R CB 0.437 30.682 30.300 -0.092 0.000 0.948 242 R HN 0.804 nan 8.270 nan 0.000 0.417 243 K N 0.285 120.780 120.400 0.159 0.000 2.354 243 K HA 0.112 4.438 4.320 0.011 0.000 0.194 243 K C 0.434 177.362 176.600 0.547 0.000 1.038 243 K CA 0.127 56.600 56.287 0.311 0.000 1.052 243 K CB 0.718 33.316 32.500 0.164 0.000 0.861 243 K HN 0.353 nan 8.250 nan 0.000 0.535 244 S N 0.151 116.125 115.700 0.456 0.000 2.588 244 S HA 0.623 5.100 4.470 0.011 0.000 0.269 244 S C -1.795 173.009 174.600 0.340 0.000 1.157 244 S CA -0.764 57.640 58.200 0.339 0.000 0.824 244 S CB 1.248 64.499 63.200 0.085 0.000 1.126 244 S HN 0.102 nan 8.310 nan 0.000 0.464 245 I N 0.943 121.669 120.570 0.261 0.000 2.913 245 I HA 0.761 4.937 4.170 0.011 0.000 0.302 245 I C -0.108 176.026 176.117 0.028 0.000 1.246 245 I CA -0.582 60.829 61.300 0.185 0.000 1.010 245 I CB 2.587 40.763 38.000 0.294 0.000 1.259 245 I HN 0.904 nan 8.210 nan 0.000 0.434 246 G N 2.623 111.416 108.800 -0.012 0.000 2.429 246 G HA2 0.509 4.476 3.960 0.011 0.000 0.300 246 G HA3 0.509 4.476 3.960 0.011 0.000 0.300 246 G C -2.234 172.627 174.900 -0.065 0.000 1.598 246 G CA -0.799 44.229 45.100 -0.119 0.000 0.863 246 G HN 0.561 nan 8.290 nan 0.000 0.614 247 R N 0.243 120.694 120.500 -0.082 0.000 2.711 247 R HA 0.850 5.197 4.340 0.011 0.000 0.284 247 R C -0.825 175.447 176.300 -0.046 0.000 0.968 247 R CA -0.881 55.199 56.100 -0.034 0.000 0.924 247 R CB 1.382 31.682 30.300 0.000 0.000 1.162 247 R HN 0.431 nan 8.270 nan 0.000 0.465 248 I N 5.894 126.449 120.570 -0.026 0.000 2.595 248 I HA 0.213 4.389 4.170 0.011 0.000 0.276 248 I C -0.293 175.815 176.117 -0.016 0.000 1.109 248 I CA -1.051 60.231 61.300 -0.029 0.000 1.084 248 I CB 1.582 39.560 38.000 -0.036 0.000 1.206 248 I HN 0.442 nan 8.210 nan 0.000 0.486 249 V N 1.472 121.385 119.914 -0.001 0.000 3.133 249 V HA 0.499 4.625 4.120 0.011 0.000 0.305 249 V C 0.409 176.482 176.094 -0.036 0.000 1.084 249 V CA -0.047 62.257 62.300 0.007 0.000 1.089 249 V CB 1.168 33.027 31.823 0.060 0.000 1.073 249 V HN 0.611 nan 8.190 nan 0.000 0.477 250 T N 5.189 119.714 114.554 -0.049 0.000 2.770 250 T HA 0.487 4.844 4.350 0.011 0.000 0.297 250 T C 0.161 174.745 174.700 -0.194 0.000 0.997 250 T CA -0.275 61.760 62.100 -0.108 0.000 0.949 250 T CB 0.595 69.417 68.868 -0.078 0.000 0.941 250 T HN 0.685 nan 8.240 nan 0.000 0.457 251 M N 2.372 121.727 119.600 -0.407 0.000 2.224 251 M HA 0.027 4.514 4.480 0.011 0.000 0.297 251 M C 1.574 177.663 176.300 -0.351 0.000 1.047 251 M CA 0.318 55.126 55.300 -0.820 0.000 1.125 251 M CB 0.334 32.379 32.600 -0.926 0.000 1.413 251 M HN 0.417 nan 8.290 nan 0.000 0.431 252 K N 0.986 121.262 120.400 -0.206 0.000 2.487 252 K HA 0.039 4.366 4.320 0.011 0.000 0.192 252 K C -0.640 175.962 176.600 0.002 0.000 1.027 252 K CA 0.530 56.817 56.287 0.001 0.000 1.054 252 K CB 0.206 32.785 32.500 0.131 0.000 0.824 252 K HN 0.593 nan 8.250 nan 0.000 0.510 253 R N -1.094 119.375 120.500 -0.053 0.000 4.264 253 R HA 0.171 4.518 4.340 0.011 0.000 0.269 253 R C -1.659 174.619 176.300 -0.037 0.000 1.051 253 R CA -0.873 55.221 56.100 -0.011 0.000 1.332 253 R CB -0.746 29.573 30.300 0.033 0.000 1.251 253 R HN -0.188 nan 8.270 nan 0.000 0.538 254 N N 1.544 120.227 118.700 -0.030 0.000 2.030 254 N HA -0.055 4.691 4.740 0.011 0.000 0.292 254 N C -0.537 174.962 175.510 -0.019 0.000 1.315 254 N CA 1.158 54.189 53.050 -0.032 0.000 0.810 254 N CB 0.610 39.090 38.487 -0.012 0.000 1.048 254 N HN 0.661 nan 8.380 nan 0.000 0.492 255 S N 1.640 117.325 115.700 -0.025 0.000 2.732 255 S HA 0.680 5.157 4.470 0.011 0.000 0.293 255 S C 0.142 174.741 174.600 -0.000 0.000 1.159 255 S CA -0.750 57.450 58.200 -0.000 0.000 0.847 255 S CB 1.629 64.842 63.200 0.022 0.000 1.169 255 S HN 0.615 nan 8.310 nan 0.000 0.501 256 R N 0.442 120.949 120.500 0.011 0.000 2.425 256 R HA 0.169 4.516 4.340 0.011 0.000 0.299 256 R C -0.675 175.634 176.300 0.015 0.000 0.830 256 R CA -0.142 55.964 56.100 0.009 0.000 1.052 256 R CB 0.031 30.334 30.300 0.006 0.000 1.747 256 R HN 0.715 nan 8.270 nan 0.000 0.472 257 N N 1.566 120.280 118.700 0.023 0.000 2.479 257 N HA 0.016 4.763 4.740 0.011 0.000 0.285 257 N C 1.011 176.537 175.510 0.027 0.000 1.075 257 N CA -0.107 52.958 53.050 0.024 0.000 0.967 257 N CB 1.518 40.021 38.487 0.027 0.000 1.137 257 N HN -0.048 nan 8.380 nan 0.000 0.472 258 L N 3.856 125.093 121.223 0.024 0.000 1.956 258 L HA -0.147 4.200 4.340 0.011 0.000 0.216 258 L C 1.983 178.864 176.870 0.019 0.000 1.073 258 L CA 1.929 56.781 54.840 0.021 0.000 0.762 258 L CB -0.967 41.108 42.059 0.026 0.000 0.889 258 L HN 0.609 nan 8.230 nan 0.000 0.433 259 E N 0.306 120.524 120.200 0.029 0.000 2.095 259 E HA -0.317 4.040 4.350 0.011 0.000 0.212 259 E C 2.048 178.658 176.600 0.017 0.000 1.044 259 E CA 2.038 58.457 56.400 0.031 0.000 0.857 259 E CB -0.530 29.192 29.700 0.036 0.000 0.764 259 E HN 0.852 nan 8.360 nan 0.000 0.462 260 E N 0.389 120.608 120.200 0.031 0.000 2.077 260 E HA -0.157 4.200 4.350 0.011 0.000 0.193 260 E C 2.382 179.027 176.600 0.075 0.000 0.989 260 E CA 1.281 57.707 56.400 0.043 0.000 0.800 260 E CB -0.565 29.182 29.700 0.078 0.000 0.746 260 E HN 0.271 nan 8.360 nan 0.000 0.452 261 I N 1.577 122.208 120.570 0.102 0.000 2.208 261 I HA -0.283 3.894 4.170 0.011 0.000 0.245 261 I C 2.533 178.676 176.117 0.044 0.000 1.097 261 I CA 1.464 62.860 61.300 0.160 0.000 1.363 261 I CB -0.468 37.568 38.000 0.060 0.000 1.051 261 I HN 0.106 nan 8.210 nan 0.000 0.413 262 K N 0.625 120.946 120.400 -0.132 0.000 2.044 262 K HA -0.249 4.078 4.320 0.011 0.000 0.224 262 K C -0.163 176.009 176.600 -0.713 0.000 1.056 262 K CA 2.410 58.420 56.287 -0.462 0.000 0.962 262 K CB -1.761 30.532 32.500 -0.345 0.000 0.730 262 K HN 0.263 nan 8.250 nan 0.000 0.453 263 P HA -0.197 nan 4.420 nan 0.000 0.216 263 P C 1.008 178.178 177.300 -0.218 0.000 1.154 263 P CA 1.513 64.473 63.100 -0.233 0.000 0.865 263 P CB -0.121 31.436 31.700 -0.239 0.000 0.789 264 Y N -1.239 119.008 120.300 -0.087 0.000 2.128 264 Y HA -0.162 4.394 4.550 0.010 0.000 0.284 264 Y C 2.330 178.195 175.900 -0.059 0.000 1.154 264 Y CA 0.894 58.966 58.100 -0.047 0.000 1.149 264 Y CB -1.509 36.918 38.460 -0.054 0.000 0.976 264 Y HN -0.109 nan 8.280 nan 0.000 0.505 265 L N -1.048 120.175 121.223 -0.000 0.000 2.046 265 L HA -0.206 4.141 4.340 0.011 0.000 0.208 265 L C 1.886 178.760 176.870 0.006 0.000 1.077 265 L CA 1.696 56.490 54.840 -0.076 0.000 0.747 265 L CB -0.749 41.177 42.059 -0.222 0.000 0.896 265 L HN 0.067 nan 8.230 nan 0.000 0.432 266 F N -0.260 119.713 119.950 0.038 0.000 2.293 266 F HA -0.072 4.461 4.527 0.011 0.000 0.300 266 F C 2.716 178.557 175.800 0.068 0.000 1.086 266 F CA 1.163 59.183 58.000 0.034 0.000 1.375 266 F CB -0.955 38.192 39.000 0.244 0.000 1.045 266 F HN 0.146 nan 8.300 nan 0.000 0.516 267 R N 0.507 121.153 120.500 0.244 0.000 2.090 267 R HA -0.047 4.300 4.340 0.011 0.000 0.228 267 R C 2.291 178.678 176.300 0.145 0.000 1.110 267 R CA 1.111 57.317 56.100 0.178 0.000 0.973 267 R CB -0.345 30.032 30.300 0.129 0.000 0.869 267 R HN 0.204 nan 8.270 nan 0.000 0.440 268 A N 1.108 123.996 122.820 0.114 0.000 1.933 268 A HA -0.094 4.232 4.320 0.011 0.000 0.218 268 A C 2.076 179.713 177.584 0.087 0.000 1.175 268 A CA 1.141 53.221 52.037 0.071 0.000 0.628 268 A CB -0.350 18.666 19.000 0.025 0.000 0.814 268 A HN 0.339 nan 8.150 nan 0.000 0.444 269 I N -0.788 119.851 120.570 0.116 0.000 2.500 269 I HA -0.118 4.059 4.170 0.011 0.000 0.252 269 I C 2.305 178.623 176.117 0.334 0.000 1.142 269 I CA 0.600 62.030 61.300 0.217 0.000 1.451 269 I CB -0.356 37.672 38.000 0.046 0.000 1.093 269 I HN 0.272 nan 8.210 nan 0.000 0.430 270 E N 1.360 121.710 120.200 0.251 0.000 2.001 270 E HA -0.226 4.130 4.350 0.011 0.000 0.195 270 E C 1.995 178.773 176.600 0.296 0.000 1.002 270 E CA 1.399 57.967 56.400 0.280 0.000 0.819 270 E CB -0.380 29.460 29.700 0.233 0.000 0.769 270 E HN 0.467 nan 8.360 nan 0.000 0.454 271 E N 0.628 120.956 120.200 0.214 0.000 2.049 271 E HA -0.171 4.186 4.350 0.011 0.000 0.198 271 E C 2.268 179.011 176.600 0.238 0.000 1.007 271 E CA 1.240 57.747 56.400 0.178 0.000 0.809 271 E CB -0.122 29.633 29.700 0.092 0.000 0.749 271 E HN 0.018 nan 8.360 nan 0.000 0.450 272 S N -0.336 115.496 115.700 0.220 0.000 2.380 272 S HA -0.250 4.227 4.470 0.011 0.000 0.229 272 S C 1.760 176.537 174.600 0.294 0.000 1.050 272 S CA 1.542 59.877 58.200 0.224 0.000 1.100 272 S CB -0.441 62.872 63.200 0.189 0.000 0.984 272 S HN 0.329 nan 8.310 nan 0.000 0.434 273 Y N -0.216 120.273 120.300 0.315 0.000 2.207 273 Y HA -0.204 4.352 4.550 0.011 0.000 0.287 273 Y C 2.158 178.181 175.900 0.205 0.000 1.156 273 Y CA 1.937 60.181 58.100 0.240 0.000 1.182 273 Y CB -0.559 38.005 38.460 0.173 0.000 0.979 273 Y HN 0.444 nan 8.280 nan 0.000 0.521 274 Y N 0.944 121.389 120.300 0.242 0.000 2.165 274 Y HA -0.311 4.247 4.550 0.014 0.000 0.286 274 Y C 2.194 178.158 175.900 0.107 0.000 1.155 274 Y CA 1.817 60.009 58.100 0.153 0.000 1.164 274 Y CB -0.122 38.410 38.460 0.119 0.000 0.978 274 Y HN -0.042 nan 8.280 nan 0.000 0.513 275 K N 0.053 120.675 120.400 0.369 0.000 2.148 275 K HA -0.151 4.176 4.320 0.011 0.000 0.204 275 K C 2.032 178.712 176.600 0.133 0.000 1.050 275 K CA 1.193 57.626 56.287 0.244 0.000 0.942 275 K CB -0.311 32.301 32.500 0.187 0.000 0.724 275 K HN 0.415 nan 8.250 nan 0.000 0.446 276 L N 1.136 122.418 121.223 0.098 0.000 1.970 276 L HA -0.201 4.146 4.340 0.011 0.000 0.212 276 L C 0.292 177.167 176.870 0.008 0.000 1.071 276 L CA 1.057 55.921 54.840 0.040 0.000 0.751 276 L CB -0.779 41.221 42.059 -0.099 0.000 0.889 276 L HN 0.369 nan 8.230 nan 0.000 0.432 277 D N 0.273 120.674 120.400 0.001 0.000 4.812 277 D HA -0.248 4.398 4.640 0.011 0.000 0.234 277 D C 0.497 176.780 176.300 -0.029 0.000 1.107 277 D CA 0.683 54.662 54.000 -0.034 0.000 1.299 277 D CB 0.236 40.999 40.800 -0.061 0.000 0.750 277 D HN 0.324 nan 8.370 nan 0.000 0.391 278 K N 0.290 120.680 120.400 -0.017 0.000 3.548 278 K HA -0.263 4.064 4.320 0.011 0.000 0.310 278 K C 0.175 176.769 176.600 -0.010 0.000 1.282 278 K CA 1.612 57.890 56.287 -0.014 0.000 1.008 278 K CB -1.407 31.077 32.500 -0.027 0.000 1.265 278 K HN 0.737 nan 8.250 nan 0.000 0.430 279 R N 0.496 120.992 120.500 -0.007 0.000 2.343 279 R HA 0.533 4.880 4.340 0.011 0.000 0.320 279 R C 0.128 176.490 176.300 0.105 0.000 0.956 279 R CA -0.531 55.579 56.100 0.017 0.000 0.836 279 R CB 0.962 31.202 30.300 -0.100 0.000 1.151 279 R HN 0.024 nan 8.270 nan 0.000 0.450 280 I N 5.404 126.055 120.570 0.134 0.000 2.362 280 I HA 0.360 4.537 4.170 0.011 0.000 0.289 280 I C -2.107 174.079 176.117 0.115 0.000 0.994 280 I CA -2.218 59.133 61.300 0.085 0.000 1.158 280 I CB 1.927 39.959 38.000 0.054 0.000 1.315 280 I HN 0.303 nan 8.210 nan 0.000 0.451 281 P HA 0.357 nan 4.420 nan 0.000 0.287 281 P C -0.631 176.582 177.300 -0.144 0.000 1.279 281 P CA -0.694 62.302 63.100 -0.172 0.000 0.867 281 P CB 2.206 33.665 31.700 -0.402 0.000 1.127 282 K N 0.016 120.358 120.400 -0.098 0.000 2.354 282 K HA 0.329 4.656 4.320 0.011 0.000 0.194 282 K C 0.956 177.603 176.600 0.078 0.000 1.045 282 K CA 0.110 56.383 56.287 -0.023 0.000 1.026 282 K CB 0.609 33.121 32.500 0.021 0.000 0.866 282 K HN 0.503 nan 8.250 nan 0.000 0.530 283 A N 1.294 124.136 122.820 0.037 0.000 2.282 283 A HA 0.797 5.123 4.320 0.011 0.000 0.324 283 A C -1.010 176.692 177.584 0.196 0.000 1.119 283 A CA -0.635 51.479 52.037 0.128 0.000 0.880 283 A CB 1.038 20.108 19.000 0.117 0.000 1.294 283 A HN 0.217 nan 8.150 nan 0.000 0.493 284 I N -0.260 120.442 120.570 0.220 0.000 2.744 284 I HA 0.387 4.563 4.170 0.011 0.000 0.285 284 I C -1.938 174.222 176.117 0.072 0.000 1.530 284 I CA -0.309 61.178 61.300 0.312 0.000 1.064 284 I CB 1.179 39.415 38.000 0.393 0.000 1.429 284 I HN 0.870 nan 8.210 nan 0.000 0.425 285 H N 5.017 124.109 119.070 0.036 0.000 2.710 285 H HA 0.757 5.320 4.556 0.011 0.000 0.361 285 H C -1.008 174.300 175.328 -0.033 0.000 1.175 285 H CA -0.696 55.352 56.048 -0.000 0.000 1.206 285 H CB 2.417 32.163 29.762 -0.028 0.000 1.750 285 H HN 0.256 nan 8.280 nan 0.000 0.553 286 V N 2.350 122.318 119.914 0.089 0.000 2.443 286 V HA 0.253 4.380 4.120 0.011 0.000 0.293 286 V C -0.725 175.387 176.094 0.030 0.000 1.021 286 V CA -0.697 61.621 62.300 0.031 0.000 0.848 286 V CB 1.582 33.418 31.823 0.023 0.000 0.998 286 V HN 0.465 nan 8.190 nan 0.000 0.424 287 V N 4.632 124.547 119.914 0.001 0.000 2.370 287 V HA 0.778 4.905 4.120 0.011 0.000 0.279 287 V C 0.440 176.523 176.094 -0.018 0.000 1.029 287 V CA -0.347 61.949 62.300 -0.007 0.000 0.870 287 V CB 1.531 33.338 31.823 -0.025 0.000 0.984 287 V HN 0.936 nan 8.190 nan 0.000 0.451 288 A N 4.799 127.611 122.820 -0.013 0.000 2.318 288 A HA 0.782 5.109 4.320 0.011 0.000 0.317 288 A C -0.711 176.860 177.584 -0.022 0.000 1.159 288 A CA -0.519 51.506 52.037 -0.021 0.000 0.799 288 A CB 1.560 20.550 19.000 -0.015 0.000 1.194 288 A HN 0.626 nan 8.150 nan 0.000 0.479 289 V N 3.869 123.765 119.914 -0.030 0.000 2.288 289 V HA 0.278 4.404 4.120 0.011 0.000 0.266 289 V C 1.126 177.204 176.094 -0.027 0.000 1.048 289 V CA 0.104 62.388 62.300 -0.027 0.000 0.842 289 V CB 0.503 32.307 31.823 -0.032 0.000 1.064 289 V HN 1.121 nan 8.190 nan 0.000 0.472 290 T N 0.916 115.459 114.554 -0.020 0.000 2.716 290 T HA -0.067 4.290 4.350 0.011 0.000 0.335 290 T C 1.300 175.990 174.700 -0.017 0.000 1.081 290 T CA 0.817 62.907 62.100 -0.017 0.000 1.073 290 T CB 0.630 69.492 68.868 -0.011 0.000 0.993 290 T HN 0.788 nan 8.240 nan 0.000 0.547 291 E N 0.636 120.828 120.200 -0.014 0.000 2.130 291 E HA -0.241 4.116 4.350 0.011 0.000 0.196 291 E C 0.975 177.572 176.600 -0.006 0.000 0.998 291 E CA 1.827 58.221 56.400 -0.011 0.000 0.806 291 E CB -0.304 29.392 29.700 -0.008 0.000 0.738 291 E HN 0.915 nan 8.360 nan 0.000 0.459 292 D N -0.152 120.245 120.400 -0.006 0.000 2.561 292 D HA 0.030 4.677 4.640 0.011 0.000 0.232 292 D C 0.243 176.540 176.300 -0.004 0.000 1.198 292 D CA -0.178 53.821 54.000 -0.003 0.000 0.826 292 D CB 0.123 40.921 40.800 -0.004 0.000 0.992 292 D HN 0.242 nan 8.370 nan 0.000 0.490 293 L N -0.685 120.535 121.223 -0.005 0.000 3.865 293 L HA -0.227 4.120 4.340 0.011 0.000 0.408 293 L C -0.049 176.816 176.870 -0.009 0.000 1.209 293 L CA 0.607 55.443 54.840 -0.007 0.000 0.940 293 L CB -2.139 39.918 42.059 -0.003 0.000 1.971 293 L HN 0.369 nan 8.230 nan 0.000 0.899 294 D N 0.034 120.429 120.400 -0.009 0.000 2.539 294 D HA 0.825 5.471 4.640 0.011 0.000 0.280 294 D C 0.180 176.473 176.300 -0.011 0.000 1.208 294 D CA -0.237 53.758 54.000 -0.009 0.000 1.088 294 D CB 1.336 42.132 40.800 -0.007 0.000 1.149 294 D HN 0.169 nan 8.370 nan 0.000 0.596 295 I N -0.191 120.373 120.570 -0.009 0.000 2.841 295 I HA 0.381 4.558 4.170 0.011 0.000 0.298 295 I C -1.162 174.952 176.117 -0.005 0.000 1.304 295 I CA -1.067 60.227 61.300 -0.009 0.000 1.019 295 I CB 2.271 40.263 38.000 -0.013 0.000 1.282 295 I HN 0.261 nan 8.210 nan 0.000 0.432 296 V N 1.181 121.094 119.914 -0.002 0.000 3.012 296 V HA 0.932 5.059 4.120 0.011 0.000 0.307 296 V C -0.747 175.355 176.094 0.013 0.000 1.166 296 V CA -0.625 61.679 62.300 0.006 0.000 0.974 296 V CB 1.722 33.547 31.823 0.004 0.000 1.040 296 V HN 0.854 nan 8.190 nan 0.000 0.428 297 S N 2.745 118.462 115.700 0.029 0.000 2.592 297 S HA 0.768 5.245 4.470 0.011 0.000 0.275 297 S C -1.023 173.622 174.600 0.075 0.000 1.169 297 S CA -1.089 57.143 58.200 0.053 0.000 0.958 297 S CB 2.053 65.293 63.200 0.066 0.000 1.095 297 S HN 0.904 nan 8.310 nan 0.000 0.471 298 R N 1.197 121.725 120.500 0.047 0.000 2.573 298 R HA 0.909 5.256 4.340 0.011 0.000 0.272 298 R C 0.597 176.852 176.300 -0.074 0.000 1.009 298 R CA -0.337 55.766 56.100 0.006 0.000 1.059 298 R CB 1.492 31.788 30.300 -0.007 0.000 1.112 298 R HN 0.976 nan 8.270 nan 0.000 0.517 299 G N -0.176 108.503 108.800 -0.202 0.000 2.921 299 G HA2 0.674 4.641 3.960 0.011 0.000 0.291 299 G HA3 0.674 4.641 3.960 0.011 0.000 0.291 299 G C -1.486 173.232 174.900 -0.304 0.000 1.370 299 G CA -0.443 44.341 45.100 -0.527 0.000 0.847 299 G HN 0.374 nan 8.290 nan 0.000 0.532 300 R N -1.075 119.238 120.500 -0.311 0.000 2.979 300 R HA 0.495 4.841 4.340 0.011 0.000 0.245 300 R C -1.469 174.734 176.300 -0.162 0.000 1.104 300 R CA -0.262 55.705 56.100 -0.221 0.000 1.056 300 R CB 0.839 31.024 30.300 -0.191 0.000 1.265 300 R HN 0.722 nan 8.270 nan 0.000 0.470 301 T N 4.450 118.870 114.554 -0.224 0.000 2.888 301 T HA 0.708 5.064 4.350 0.011 0.000 0.284 301 T C -0.867 173.661 174.700 -0.287 0.000 1.017 301 T CA -0.179 61.864 62.100 -0.094 0.000 1.022 301 T CB 0.509 69.353 68.868 -0.040 0.000 1.013 301 T HN 0.272 nan 8.240 nan 0.000 0.465 302 F N 2.276 122.155 119.950 -0.117 0.000 2.575 302 F HA 0.461 4.994 4.527 0.011 0.000 0.330 302 F C -1.430 174.308 175.800 -0.104 0.000 1.056 302 F CA -2.394 55.503 58.000 -0.172 0.000 0.964 302 F CB 1.341 40.058 39.000 -0.473 0.000 1.258 302 F HN 0.318 nan 8.300 nan 0.000 0.484 303 P HA 0.014 nan 4.420 nan 0.000 0.255 303 P C -0.643 176.806 177.300 0.248 0.000 1.248 303 P CA 0.886 64.103 63.100 0.195 0.000 0.807 303 P CB 0.117 31.940 31.700 0.206 0.000 1.150 304 H N -2.434 116.722 119.070 0.142 0.000 2.946 304 H HA 0.569 5.131 4.556 0.011 0.000 0.365 304 H C -0.302 175.053 175.328 0.045 0.000 1.197 304 H CA -1.035 55.060 56.048 0.080 0.000 1.131 304 H CB 0.715 30.513 29.762 0.060 0.000 1.849 304 H HN -0.170 nan 8.280 nan 0.000 0.555 305 G N 1.083 109.912 108.800 0.049 0.000 2.406 305 G HA2 0.364 4.330 3.960 0.011 0.000 0.251 305 G HA3 0.364 4.330 3.960 0.011 0.000 0.251 305 G C 0.238 175.052 174.900 -0.144 0.000 1.271 305 G CA -0.665 44.402 45.100 -0.056 0.000 0.859 305 G HN 0.555 nan 8.290 nan 0.000 0.540 306 I N 1.082 121.491 120.570 -0.267 0.000 2.779 306 I HA 0.152 4.328 4.170 0.011 0.000 0.285 306 I C 0.952 176.992 176.117 -0.128 0.000 1.134 306 I CA 0.052 61.150 61.300 -0.336 0.000 1.398 306 I CB 1.163 38.896 38.000 -0.445 0.000 1.404 306 I HN 0.553 nan 8.210 nan 0.000 0.587 307 S N 4.213 119.838 115.700 -0.124 0.000 2.568 307 S HA 0.324 4.801 4.470 0.011 0.000 0.302 307 S C 0.531 175.028 174.600 -0.171 0.000 1.082 307 S CA -0.965 57.180 58.200 -0.092 0.000 1.009 307 S CB 2.187 65.346 63.200 -0.069 0.000 1.069 307 S HN 0.676 nan 8.310 nan 0.000 0.500 308 K N 0.563 120.739 120.400 -0.373 0.000 2.160 308 K HA -0.179 4.147 4.320 0.011 0.000 0.206 308 K C 1.245 177.829 176.600 -0.027 0.000 1.047 308 K CA 1.841 57.840 56.287 -0.482 0.000 0.930 308 K CB -0.188 31.961 32.500 -0.585 0.000 0.720 308 K HN 0.702 nan 8.250 nan 0.000 0.450 309 E N -0.614 119.546 120.200 -0.067 0.000 2.150 309 E HA -0.104 4.253 4.350 0.011 0.000 0.193 309 E C 1.827 178.450 176.600 0.039 0.000 0.985 309 E CA 1.421 57.801 56.400 -0.032 0.000 0.814 309 E CB -0.157 29.494 29.700 -0.082 0.000 0.752 309 E HN 0.217 nan 8.360 nan 0.000 0.466 310 T N 0.062 114.617 114.554 0.000 0.000 2.896 310 T HA 0.003 4.360 4.350 0.011 0.000 0.263 310 T C 1.905 176.627 174.700 0.037 0.000 1.050 310 T CA 0.950 63.048 62.100 -0.003 0.000 1.140 310 T CB -0.253 68.546 68.868 -0.115 0.000 0.877 310 T HN 0.264 nan 8.240 nan 0.000 0.457 311 A N 0.377 123.213 122.820 0.026 0.000 1.948 311 A HA -0.152 4.175 4.320 0.011 0.000 0.220 311 A C 1.975 179.638 177.584 0.132 0.000 1.177 311 A CA 1.585 53.678 52.037 0.092 0.000 0.636 311 A CB -0.987 18.086 19.000 0.122 0.000 0.815 311 A HN 0.597 nan 8.150 nan 0.000 0.449 312 Y N 0.401 120.753 120.300 0.086 0.000 2.163 312 Y HA -0.161 4.396 4.550 0.011 0.000 0.288 312 Y C 3.092 179.090 175.900 0.163 0.000 1.136 312 Y CA 1.703 59.873 58.100 0.117 0.000 1.147 312 Y CB -0.324 38.081 38.460 -0.091 0.000 0.987 312 Y HN 0.303 nan 8.280 nan 0.000 0.509 313 S N -0.188 115.667 115.700 0.259 0.000 2.353 313 S HA -0.244 4.232 4.470 0.011 0.000 0.222 313 S C 1.879 176.596 174.600 0.194 0.000 1.035 313 S CA 1.671 59.989 58.200 0.198 0.000 1.025 313 S CB -0.384 62.904 63.200 0.146 0.000 0.902 313 S HN 0.346 nan 8.310 nan 0.000 0.440 314 E N 1.764 122.082 120.200 0.197 0.000 2.204 314 E HA -0.070 4.287 4.350 0.011 0.000 0.195 314 E C 1.704 178.408 176.600 0.174 0.000 0.990 314 E CA 1.014 57.537 56.400 0.204 0.000 0.821 314 E CB -0.239 29.632 29.700 0.286 0.000 0.750 314 E HN 0.550 nan 8.360 nan 0.000 0.477 315 S N -1.264 114.547 115.700 0.185 0.000 2.906 315 S HA 0.083 4.559 4.470 0.011 0.000 0.234 315 S C 1.037 175.723 174.600 0.144 0.000 0.973 315 S CA 0.253 58.544 58.200 0.153 0.000 1.036 315 S CB 0.329 63.621 63.200 0.154 0.000 0.798 315 S HN 0.073 nan 8.310 nan 0.000 0.498 316 V N 0.031 120.034 119.914 0.148 0.000 3.165 316 V HA 0.176 4.303 4.120 0.011 0.000 0.231 316 V C 1.996 178.144 176.094 0.091 0.000 1.365 316 V CA 0.187 62.564 62.300 0.128 0.000 1.286 316 V CB -0.193 31.738 31.823 0.182 0.000 1.081 316 V HN 0.300 nan 8.190 nan 0.000 0.477 317 K N 0.635 121.093 120.400 0.097 0.000 2.283 317 K HA 0.045 4.371 4.320 0.011 0.000 0.202 317 K C 1.857 178.488 176.600 0.052 0.000 1.048 317 K CA 1.162 57.492 56.287 0.071 0.000 0.948 317 K CB -0.031 32.514 32.500 0.075 0.000 0.742 317 K HN 0.355 nan 8.250 nan 0.000 0.458 318 L N 0.251 121.508 121.223 0.057 0.000 2.375 318 L HA -0.031 4.316 4.340 0.011 0.000 0.215 318 L C 2.078 178.964 176.870 0.028 0.000 1.108 318 L CA 0.080 54.941 54.840 0.035 0.000 0.830 318 L CB -0.013 42.069 42.059 0.037 0.000 0.959 318 L HN 0.129 nan 8.230 nan 0.000 0.457 319 L N -0.619 120.623 121.223 0.032 0.000 2.209 319 L HA -0.091 4.256 4.340 0.011 0.000 0.207 319 L C 2.389 179.270 176.870 0.018 0.000 1.094 319 L CA 1.532 56.383 54.840 0.017 0.000 0.790 319 L CB -0.306 41.758 42.059 0.007 0.000 0.932 319 L HN 0.177 nan 8.230 nan 0.000 0.447 320 Q N -0.313 119.504 119.800 0.028 0.000 2.079 320 Q HA -0.255 4.092 4.340 0.011 0.000 0.200 320 Q C 2.157 178.168 176.000 0.019 0.000 0.974 320 Q CA 1.834 57.653 55.803 0.026 0.000 0.840 320 Q CB -0.206 28.553 28.738 0.035 0.000 0.898 320 Q HN 0.487 nan 8.270 nan 0.000 0.430 321 K N 0.916 121.327 120.400 0.018 0.000 2.097 321 K HA -0.132 4.195 4.320 0.011 0.000 0.206 321 K C 1.903 178.508 176.600 0.009 0.000 1.049 321 K CA 0.960 57.254 56.287 0.012 0.000 0.933 321 K CB 0.022 32.527 32.500 0.008 0.000 0.717 321 K HN 0.139 nan 8.250 nan 0.000 0.442 322 I N 0.817 121.393 120.570 0.009 0.000 2.193 322 I HA -0.247 3.929 4.170 0.011 0.000 0.240 322 I C 2.081 178.201 176.117 0.005 0.000 1.084 322 I CA 0.911 62.215 61.300 0.007 0.000 1.365 322 I CB -0.171 37.833 38.000 0.006 0.000 1.064 322 I HN 0.149 nan 8.210 nan 0.000 0.410 323 L N 0.713 121.939 121.223 0.006 0.000 2.651 323 L HA -0.193 4.153 4.340 0.011 0.000 0.236 323 L C 2.132 179.006 176.870 0.007 0.000 1.173 323 L CA 0.524 55.367 54.840 0.006 0.000 0.843 323 L CB -0.260 41.804 42.059 0.008 0.000 0.964 323 L HN 0.315 nan 8.230 nan 0.000 0.454 324 E N 0.569 120.774 120.200 0.007 0.000 2.226 324 E HA -0.191 4.166 4.350 0.011 0.000 0.238 324 E C 1.706 178.309 176.600 0.005 0.000 0.859 324 E CA 1.042 57.446 56.400 0.007 0.000 1.114 324 E CB -0.248 29.457 29.700 0.008 0.000 1.184 324 E HN 0.235 nan 8.360 nan 0.000 0.517 325 E N 0.235 120.437 120.200 0.004 0.000 2.273 325 E HA -0.155 4.201 4.350 0.011 0.000 0.198 325 E C -0.313 176.289 176.600 0.002 0.000 1.002 325 E CA 0.777 57.179 56.400 0.003 0.000 0.828 325 E CB 0.033 29.734 29.700 0.003 0.000 0.747 325 E HN 0.153 nan 8.360 nan 0.000 0.491 326 D N -0.576 119.825 120.400 0.002 0.000 2.280 326 D HA 0.032 4.679 4.640 0.011 0.000 0.236 326 D C -0.008 176.292 176.300 0.001 0.000 1.082 326 D CA -0.159 53.842 54.000 0.001 0.000 0.834 326 D CB 1.509 42.309 40.800 0.000 0.000 1.100 326 D HN 0.011 nan 8.370 nan 0.000 0.486 327 E N 2.080 122.281 120.200 0.000 0.000 2.075 327 E HA 0.062 4.419 4.350 0.011 0.000 0.190 327 E C 0.473 177.073 176.600 -0.001 0.000 0.969 327 E CA 0.305 56.705 56.400 0.001 0.000 0.815 327 E CB 0.039 29.740 29.700 0.001 0.000 0.776 327 E HN 0.391 nan 8.360 nan 0.000 0.457 328 R N 1.243 121.742 120.500 -0.002 0.000 2.542 328 R HA -0.137 4.210 4.340 0.011 0.000 0.283 328 R C 0.563 176.860 176.300 -0.005 0.000 0.978 328 R CA 0.720 56.818 56.100 -0.004 0.000 1.081 328 R CB 0.065 30.362 30.300 -0.005 0.000 0.891 328 R HN 0.036 nan 8.270 nan 0.000 0.432 329 K N 1.742 122.138 120.400 -0.006 0.000 2.185 329 K HA 0.184 4.511 4.320 0.011 0.000 0.271 329 K C -0.269 176.322 176.600 -0.015 0.000 1.013 329 K CA -0.290 55.992 56.287 -0.008 0.000 0.943 329 K CB 0.586 33.081 32.500 -0.007 0.000 0.998 329 K HN 0.359 nan 8.250 nan 0.000 0.468 330 I N 5.012 125.569 120.570 -0.021 0.000 2.325 330 I HA 0.150 4.327 4.170 0.011 0.000 0.291 330 I C 1.438 177.523 176.117 -0.053 0.000 1.019 330 I CA -0.371 60.909 61.300 -0.033 0.000 1.302 330 I CB 1.394 39.374 38.000 -0.033 0.000 1.401 330 I HN 0.727 nan 8.210 nan 0.000 0.485 331 R N 6.158 126.627 120.500 -0.053 0.000 2.046 331 R HA 0.168 4.514 4.340 0.011 0.000 0.223 331 R C 0.695 176.930 176.300 -0.109 0.000 1.179 331 R CA 0.777 56.837 56.100 -0.066 0.000 0.952 331 R CB 0.395 30.671 30.300 -0.040 0.000 0.843 331 R HN 0.586 nan 8.270 nan 0.000 0.439 332 R N -0.820 119.626 120.500 -0.091 0.000 2.893 332 R HA 0.541 4.888 4.340 0.011 0.000 0.245 332 R C -1.066 175.180 176.300 -0.090 0.000 1.192 332 R CA -0.849 55.186 56.100 -0.109 0.000 1.077 332 R CB 1.392 31.646 30.300 -0.077 0.000 1.253 332 R HN 0.197 nan 8.270 nan 0.000 0.505 333 I N -1.417 119.105 120.570 -0.080 0.000 2.793 333 I HA 0.568 4.744 4.170 0.011 0.000 0.295 333 I C -1.647 174.447 176.117 -0.039 0.000 1.610 333 I CA 0.089 61.357 61.300 -0.053 0.000 0.986 333 I CB 2.387 40.358 38.000 -0.048 0.000 1.402 333 I HN 0.714 nan 8.210 nan 0.000 0.500 334 G N 3.616 112.392 108.800 -0.040 0.000 2.368 334 G HA2 0.600 4.567 3.960 0.011 0.000 0.293 334 G HA3 0.600 4.567 3.960 0.011 0.000 0.293 334 G C -1.774 173.079 174.900 -0.077 0.000 1.467 334 G CA -0.064 45.006 45.100 -0.049 0.000 0.804 334 G HN 1.483 nan 8.290 nan 0.000 0.535 335 V N -1.409 118.425 119.914 -0.133 0.000 2.975 335 V HA 1.001 5.128 4.120 0.011 0.000 0.318 335 V C -0.190 175.675 176.094 -0.382 0.000 1.077 335 V CA -1.095 61.062 62.300 -0.239 0.000 1.000 335 V CB 1.870 33.509 31.823 -0.307 0.000 1.066 335 V HN 1.148 nan 8.190 nan 0.000 0.452 336 R N 2.869 123.100 120.500 -0.448 0.000 2.508 336 R HA 0.548 4.894 4.340 0.011 0.000 0.283 336 R C -2.191 173.904 176.300 -0.341 0.000 1.120 336 R CA -0.488 55.365 56.100 -0.411 0.000 0.958 336 R CB 1.414 31.602 30.300 -0.185 0.000 1.215 336 R HN 0.707 nan 8.270 nan 0.000 0.427 337 F N 2.775 122.699 119.950 -0.043 0.000 2.415 337 F HA 0.498 5.032 4.527 0.011 0.000 0.348 337 F C 0.590 176.197 175.800 -0.321 0.000 1.119 337 F CA -0.420 57.493 58.000 -0.145 0.000 1.069 337 F CB 1.856 40.736 39.000 -0.201 0.000 1.124 337 F HN 0.547 nan 8.300 nan 0.000 0.472 338 S N 0.576 116.174 115.700 -0.170 0.000 2.841 338 S HA 0.631 5.108 4.470 0.011 0.000 0.318 338 S C -0.719 173.576 174.600 -0.508 0.000 1.127 338 S CA -1.422 56.545 58.200 -0.387 0.000 0.883 338 S CB 1.127 64.258 63.200 -0.115 0.000 1.271 338 S HN 0.515 nan 8.310 nan 0.000 0.567 339 K N 0.503 120.708 120.400 -0.324 0.000 4.040 339 K HA -0.156 4.171 4.320 0.011 0.000 0.279 339 K C -1.059 175.424 176.600 -0.196 0.000 0.890 339 K CA 0.182 56.380 56.287 -0.148 0.000 0.782 339 K CB -1.885 30.592 32.500 -0.038 0.000 1.613 339 K HN 0.408 nan 8.250 nan 0.000 0.440 340 F N 0.714 120.688 119.950 0.040 0.000 2.435 340 F HA 0.249 4.783 4.527 0.011 0.000 0.316 340 F C 1.761 177.572 175.800 0.017 0.000 1.220 340 F CA -0.675 57.335 58.000 0.017 0.000 1.241 340 F CB 0.355 39.362 39.000 0.012 0.000 1.234 340 F HN 0.046 nan 8.300 nan 0.000 0.569 341 I N 0.417 121.112 120.570 0.209 0.000 2.970 341 I HA 0.613 4.790 4.170 0.011 0.000 0.310 341 I C 0.298 176.486 176.117 0.119 0.000 1.010 341 I CA 0.160 61.534 61.300 0.124 0.000 1.228 341 I CB 1.099 39.152 38.000 0.088 0.000 1.433 341 I HN 0.789 nan 8.210 nan 0.000 0.573 342 E N 0.000 120.250 120.200 0.083 0.000 2.725 342 E HA 0.000 4.357 4.350 0.011 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440